R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
Bis(phenylmethylammonium) lead chloride: atomic structure Verified

See all entries for this property (2 total)

Origin: computational
Lattice parameters

Crystal system: tetragonal

a:33.40233721 Å
b:7.749495292 Å
c:7.599595322 Å
α:89.99984933°
β:89.9997764°
γ:89.99841347°
R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: PBE+TS

K-point grid: 2x5x5

Level of relativity: atomic ZORA

Basis set definition: intermediate

Extraction method: From author
Entry added on: Jan. 17, 2023, 1:26 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 8:54 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2169 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(phenylmethylammonium) lead chloride: band structure Verified

See all entries for this property (2 total)

Origin: computational
Band structure

Crystal system: tetragonal

R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

K-point grid: 3x3x3

Level of relativity: atomic ZORA with spin-orbit coupling

Basis set definition: intermediate

Geometry used in the calculation

Extraction method: From author
Entry added on: Jan. 17, 2023, 2:36 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 2:36 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2173 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(Phenylmethylammonium) lead bromide: atomic structure Verified

See all entries for this property (2 total)

Origin: computational
Lattice parameters

Crystal system: tetragonal

a:33.09384291 Å
b:8.117196858 Å
c:7.939417403 Å
α:89.99905266°
β:89.99117296°
γ:90.00045932°
R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: PBE+TS

K-point grid: 2x5x5

Level of relativity: atomic ZORA

Basis set definition: intermediate

Extraction method: From author
Entry added on: Jan. 17, 2023, 3:03 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 3:52 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2180 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(Phenylmethylammonium) lead bromide: band structure Verified

See all entries for this property (2 total)

Origin: computational
Band structure

Crystal system: tetragonal

R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

K-point grid: 3x3x3

Level of relativity: atomic ZORA with spin-orbit coupling

Basis set definition: intermediate

Geometry used in the calculation

Extraction method: From author
Entry added on: Jan. 17, 2023, 3:05 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 3:05 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2181 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(phenylmethylammonium) lead iodide: atomic structure Verified

See all entries for this property (2 total)

Origin: computational
Lattice parameters

Crystal system: tetragonal

a:28.53445007 Å
b:9.199474154 Å
c:8.532616549 Å
α:90.0000136°
β:90.00078387°
γ:90.00100703°
R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: PBE+TS

K-point grid: 2x5x5

Level of relativity: atomic ZORA

Basis set definition: intermediate

Extraction method: From author
Entry added on: Jan. 17, 2023, 3:53 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 3:53 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2182 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(phenylmethylammonium) lead iodide: band structure Verified

See all entries for this property (2 total)

Origin: computational
Band structure

Crystal system: tetragonal

R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

K-point grid: 3x3x3

Level of relativity: atomic ZORA with spin-orbit coupling

Basis set definition: intermediate

Geometry used in the calculation

Extraction method: From author
Entry added on: Jan. 17, 2023, 3:55 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 3:55 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2183 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(1-(2-naphthyl)methylammonium) lead chloride: atomic structure Verified

See all entries for this property (2 total)

Origin: computational
Lattice parameters

Crystal system: tetragonal

a:41.67489752 Å
b:7.653734394 Å
c:7.698705415 Å
α:90.00198111°
β:90.003424°
γ:89.9997466°
R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: PBE+TS

K-point grid: 2x5x5

Level of relativity: atomic ZORA

Basis set definition: intermediate

Extraction method: From author
Entry added on: Jan. 17, 2023, 4:10 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 4:10 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2184 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(1-(2-naphthyl)methylammonium) lead chloride: band structure Verified

See all entries for this property (2 total)

Origin: computational
Band structure

Crystal system: tetragonal

R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

K-point grid: 3x3x3

Level of relativity: atomic ZORA with spin-orbit coupling

Basis set definition: intermediate

Geometry used in the calculation

Extraction method: From author
Entry added on: Jan. 17, 2023, 4:12 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 4:12 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2185 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(1-(2-naphthyl)methylammonium) lead bromide: atomic structure Verified

See all entries for this property (2 total)

Origin: computational
Lattice parameters

Crystal system: tetragonal

a:40.86562972 Å
b:8.018845513 Å
c:8.030453816 Å
α:89.99985389°
β:89.99925307°
γ:90.00120215°
R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: PBE+TS

K-point grid: 2x5x5

Level of relativity: atomic ZORA

Basis set definition: intermediate

Extraction method: From author
Entry added on: Jan. 17, 2023, 4:28 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 4:28 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2186 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(1-(2-naphthyl)methylammonium) lead bromide: band structure Verified

See all entries for this property (2 total)

Origin: computational
Band structure

Crystal system: tetragonal

R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

K-point grid: 3x3x3

Level of relativity: atomic ZORA with spin-orbit coupling

Basis set definition: intermediate

Geometry used in the calculation

Extraction method: From author
Entry added on: Jan. 17, 2023, 4:30 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 4:31 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2187 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(1-(2-naphthyl)methylammonium) lead iodide: atomic structure Verified

See all entries for this property (2 total)

Origin: computational
Lattice parameters

Crystal system: tetragonal

a:39.73151215 Å
b:8.516201 Å
c:8.52916229 Å
α:90.00011079°
β:89.99940582°
γ:89.99793523°
R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: PBE+TS

K-point grid: 2x5x5

Level of relativity: atomic ZORA

Basis set definition: intermediate

Extraction method: From author
Entry added on: Jan. 17, 2023, 4:37 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 4:37 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2188 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(1-(2-naphthyl)methylammonium) lead iodide: band structure Verified

See all entries for this property (2 total)

Origin: computational
Band structure

Crystal system: tetragonal

R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

K-point grid: 3x3x3

Level of relativity: atomic ZORA with spin-orbit coupling

Basis set definition: intermediate

Geometry used in the calculation

Extraction method: From author
Entry added on: Jan. 17, 2023, 4:40 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 4:40 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2189 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(2-anthrylmethylammonium) lead chloride: atomic structure Verified

See all entries for this property (2 total)

Origin: computational
Lattice parameters

Crystal system: tetragonal

a:49.61369957 Å
b:7.611533923 Å
c:7.588233144 Å
α:89.99896954°
β:90.00060491°
γ:91.1350882°
R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: PBE+TS

K-point grid: 2x5x5

Level of relativity: atomic ZORA

Basis set definition: intermediate

Extraction method: From author
Entry added on: Jan. 17, 2023, 4:47 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 4:47 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2191 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(2-anthrylmethylammonium) lead chloride: band structure Verified

See all entries for this property (2 total)

Origin: computational
Band structure

Crystal system: tetragonal

R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

K-point grid: 3x3x3

Level of relativity: atomic ZORA with spin-orbit coupling

Basis set definition: intermediate

Geometry used in the calculation

Extraction method: From author
Entry added on: Jan. 17, 2023, 4:49 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 4:49 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2192 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(2-anthrylmethylammonium) lead bromide: atomic structure Verified

See all entries for this property (2 total)

Origin: computational
Lattice parameters

Crystal system: tetragonal

a:48.61936918 Å
b:7.902692856 Å
c:8.046240976 Å
α:89.99866207°
β:79.62160895°
γ:89.99642713°
R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: PBE+TS

K-point grid: 2x5x5

Level of relativity: atomic ZORA

Basis set definition: intermediate

Extraction method: From author
Entry added on: Jan. 17, 2023, 4:53 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 4:53 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2193 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(2-anthrylmethylammonium) lead bromide: band structure Verified

See all entries for this property (2 total)

Origin: computational
Band structure

Crystal system: tetragonal

R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

K-point grid: 3x3x3

Level of relativity: atomic ZORA with spin-orbit coupling

Basis set definition: intermediate

Geometry used in the calculation

Extraction method: From author
Entry added on: Jan. 17, 2023, 4:54 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 4:54 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2194 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(2-anthrylmethylammonium) lead iodide: atomic structure Verified

See all entries for this property (2 total)

Origin: computational
Lattice parameters

Crystal system: tetragonal

a:47.28482537 Å
b:8.416396203 Å
c:8.570541392 Å
α:90.00665466°
β:78.11948409°
γ:90.01830835°
R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: PBE+TS

K-point grid: 2x5x5

Level of relativity: atomic ZORA

Basis set definition: intermediate

Extraction method: From author
Entry added on: Jan. 17, 2023, 4:56 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 4:56 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2195 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(2-anthrylmethylammonium) lead iodide: band structure Verified

See all entries for this property (2 total)

Origin: computational
Band structure

Crystal system: tetragonal

R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

K-point grid: 3x3x3

Level of relativity: atomic ZORA with spin-orbit coupling

Basis set definition: intermediate

Geometry used in the calculation

Extraction method: From author
Entry added on: Jan. 17, 2023, 4:58 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 4:58 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2196 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(1-tetracenemethylammonium) lead chloride: atomic structure Verified
Origin: computational
Lattice parameters

Crystal system: tetragonal

a:57.05989249 Å
b:7.571201801 Å
c:7.602697945 Å
α:90.00016676°
β:89.99828632°
γ:89.97164554°
R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: PBE+TS

K-point grid: 2x5x5

Level of relativity: atomic ZORA

Basis set definition: intermediate

Extraction method: From author
Entry added on: Jan. 17, 2023, 5:21 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 5:21 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2197 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(1-tetracenemethylammonium) lead chloride: band structure Verified
Origin: computational
Band structure

Crystal system: tetragonal

R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

K-point grid: 3x3x3

Level of relativity: atomic ZORA with spin-orbit coupling

Basis set definition: intermediate

Geometry used in the calculation

Extraction method: From author
Entry added on: Jan. 17, 2023, 5:23 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 5:23 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2198 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(1-tetracenemethylammonium) lead bromide: atomic structure Verified

See all entries for this property (2 total)

Origin: computational
Lattice parameters

Crystal system: tetragonal

a:54.67999429 Å
b:7.828447317 Å
c:8.067760363 Å
α:90.00171951°
β:90.06398398°
γ:90.00219039°
R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: PBE+TS

K-point grid: 2x5x5

Level of relativity: atomic ZORA

Basis set definition: intermediate

Extraction method: From author
Entry added on: Jan. 17, 2023, 5:27 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 5:27 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2199 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(1-tetracenemethylammonium) lead bromide: band structure Verified

See all entries for this property (2 total)

Origin: computational
Band structure

Crystal system: tetragonal

R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

K-point grid: 3x3x3

Level of relativity: atomic ZORA with spin-orbit coupling

Basis set definition: intermediate

Geometry used in the calculation

Extraction method: From author
Entry added on: Jan. 17, 2023, 5:28 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 5:28 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2200 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(1-tetracenemethylammonium) lead iodide: atomic structure Verified

See all entries for this property (2 total)

Origin: computational
Lattice parameters

Crystal system: tetragonal

a:52.44938456 Å
b:8.380715564 Å
c:8.506867521 Å
α:89.99987034°
β:89.02315407°
γ:89.99975974°
R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: PBE+TS

K-point grid: 2x5x5

Level of relativity: atomic ZORA

Basis set definition: intermediate

Extraction method: From author
Entry added on: Jan. 17, 2023, 5:29 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 5:29 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 2201 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(1-tetracenemethylammonium) lead iodide: band structure Verified

See all entries for this property (2 total)

Origin: computational
Band structure

Crystal system: tetragonal

R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

K-point grid: 3x3x3

Level of relativity: atomic ZORA with spin-orbit coupling

Basis set definition: intermediate

Geometry used in the calculation

Extraction method: From author
Entry added on: Jan. 17, 2023, 5:31 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 5:31 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 2202 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!


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All data is available under the Creative Commons license with attribution clause, described here and, in its full text, here.