C. Liu, unpublished, - -, -‑- (-).
See all entries for this property (2 total)
all-anti-AE4TPbCl4
Origin: computational
Crystal system: triclinic
| a: | 40.85056467 Å |
| b: | 11.29489724 Å |
| c: | 10.94887555 Å |
| α: | 90.01889107° |
| β: | 91.755904° |
| γ: | 89.98766217° |
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
Level of relativity: with spin-orbit coupling
Comment: Based on the experimental structure of AE4TPbBr4 [1], also in Dataset ID 217. [1] D. B. Mitzi, K. Chondroudis, and C. R. Kagan, Inorg. Chem. 38, 6246 (1999).
Entry added on: April 15, 2019, 9:54 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: July 12, 2019, midnight
Last updated by: Xiaochen Du Duke University
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5,5'''-bis(aminoethyl)-2,2':5',2'':5'',2'''-quaterthiophene lead iodide: atomic structure
See all entries for this property (3 total)
all-anti-(AE4T)PbI4
Origin: computational
Crystal system: monoclinic
| a: | 38.84434126 Å |
| b: | 12.39187348 Å |
| c: | 12.17781739 Å |
| α: | 89.98781768° |
| β: | 89.58823701° |
| γ: | 90.0692388° |
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
Level of relativity: with spin-orbit coupling
Comment: Based on the experimental structure of AE4TPbBr4 [1], also in Dataset ID 217. [1] D. B. Mitzi, K. Chondroudis, and C. R. Kagan, Inorg. Chem. 38, 6246 (1999).
Entry added on: April 15, 2019, 9:54 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: July 11, 2019, 11:58 p.m.
Last updated by: Xiaochen Du Duke University
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Bis(2-anthrylmethylammonium) lead bromide: atomic structure
See all entries for this property (2 total)
Origin: computational
Crystal system: orthorhombic
| a: | 48.8515228 Å |
| b: | 8.005756517 Å |
| c: | 8.112567626 Å |
| α: | 89.94932075° |
| β: | 90.00691776° |
| γ: | 89.99097475° |
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
Level of relativity: with spin-orbit coupling
Entry added on: April 15, 2019, 9:54 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 9:59 p.m.
Last updated by: Xiaochen Du Duke University
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Bis(2-anthrylmethylammonium) lead iodide: atomic structure
See all entries for this property (2 total)
Origin: computational
Crystal system: orthorhombic
| a: | 47.46928125 Å |
| b: | 8.464001243 Å |
| c: | 8.569032637 Å |
| α: | 90.00335791° |
| β: | 90.00963259° |
| γ: | 90.01876033° |
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
Level of relativity: with spin-orbit coupling
Entry added on: April 15, 2019, 9:54 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 10:01 p.m.
Last updated by: Xiaochen Du Duke University
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Bis(1-(2-naphthyl)methylammonium) lead iodide: atomic structure
See all entries for this property (2 total)
Origin: computational
Crystal system: orthorhombic
| a: | 39.8486981 Å |
| b: | 8.509296053 Å |
| c: | 8.518647314 Å |
| α: | 89.99329153° |
| β: | 90.00682326° |
| γ: | 89.9992298° |
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
Level of relativity: with spin-orbit coupling
Entry added on: April 15, 2019, 9:54 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 10:02 p.m.
Last updated by: Xiaochen Du Duke University
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Bis(1-tetracenemethylammonium) lead bromide: atomic structure
See all entries for this property (2 total)
Origin: computational
Crystal system: orthorhombic
| a: | 55.32437919 Å |
| b: | 7.849432025 Å |
| c: | 8.00489277 Å |
| α: | 90.00032021° |
| β: | 89.99165042° |
| γ: | 89.955476° |
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
Level of relativity: with spin-orbit coupling
Entry added on: April 15, 2019, 9:54 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 10:11 p.m.
Last updated by: Xiaochen Du Duke University
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Bis(1-tetracenemethylammonium) lead iodide: atomic structure
See all entries for this property (2 total)
Origin: computational
Crystal system: orthorhombic
| a: | 52.84349276 Å |
| b: | 8.355446105 Å |
| c: | 8.530207503 Å |
| α: | 90.01431067° |
| β: | 89.99590153° |
| γ: | 89.25477426° |
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
Level of relativity: with spin-orbit coupling
Entry added on: April 15, 2019, 9:54 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 10:11 p.m.
Last updated by: Xiaochen Du Duke University
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Bis(2-anthrylmethylammonium) lead chloride: band structure
See all entries for this property (2 total)
Origin: computational
Crystal system:
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
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: tight
Entry added on: May 8, 2019, 4:02 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 9:55 p.m.
Last updated by: Xiaochen Du Duke University
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Bis(1-(2-naphthyl)methylammonium) lead bromide: band structure
See all entries for this property (2 total)
Origin: computational
Crystal system:
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
K-point grid: 1x4x4
Level of relativity: atomic ZORA with spin-orbit coupling
Basis set definition: tight
Entry added on: May 8, 2019, 4:02 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 9:55 p.m.
Last updated by: Xiaochen Du Duke University
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Bis(Phenylmethylammonium) lead bromide: band structure
See all entries for this property (2 total)
Origin: computational
Crystal system:
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
K-point grid: 1x4x4
Level of relativity: atomic ZORA with spin-orbit coupling
Basis set definition: tight
Entry added on: May 8, 2019, 4:02 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 9:52 p.m.
Last updated by: Xiaochen Du Duke University
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Bis(phenylmethylammonium) lead iodide: band structure
See all entries for this property (2 total)
Origin: computational
Crystal system:
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
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: tight
Entry added on: May 8, 2019, 4:02 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 9:15 p.m.
Last updated by: Xiaochen Du Duke University
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Bis(phenylmethylammonium) lead chloride: band structure
See all entries for this property (2 total)
Origin: computational
Crystal system:
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
K-point grid: 3x4x4
Level of relativity: atomic ZORA with spin-orbit coupling
Basis set definition: tight
Entry added on: May 8, 2019, 4:03 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 9:51 p.m.
Last updated by: Xiaochen Du Duke University
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Bis(1-(2-naphthyl)methylammonium) lead chloride: band structure
See all entries for this property (2 total)
Origin: computational
Crystal system:
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
K-point grid: 4x4x3
Level of relativity: atomic ZORA with spin-orbit coupling
Basis set definition: tight
Entry added on: May 8, 2019, 4:03 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 9:52 p.m.
Last updated by: Xiaochen Du Duke University
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Bis(2-anthrylmethylammonium) lead bromide: band structure
See all entries for this property (2 total)
Origin: computational
Crystal system:
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
K-point grid: 3x4x4
Level of relativity: atomic ZORA with spin-orbit coupling
Basis set definition: tight
Entry added on: May 8, 2019, 4:04 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 9:59 p.m.
Last updated by: Xiaochen Du Duke University
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Bis(2-anthrylmethylammonium) lead iodide: band structure
See all entries for this property (2 total)
Origin: computational
Crystal system:
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
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: tight
Entry added on: May 8, 2019, 4:05 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 9:59 p.m.
Last updated by: Xiaochen Du Duke University
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Bis(1-(2-naphthyl)methylammonium) lead iodide: band structure
See all entries for this property (2 total)
Origin: computational
Crystal system:
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
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: tight
Entry added on: May 8, 2019, 4:05 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 9:59 p.m.
Last updated by: Xiaochen Du Duke University
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Bis(1-tetracenemethylammonium) lead bromide: band structure
See all entries for this property (2 total)
Origin: computational
Crystal system:
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
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: tight
Entry added on: May 8, 2019, 4:05 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 10 p.m.
Last updated by: Xiaochen Du Duke University
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Bis(1-tetracenemethylammonium) lead iodide: band structure
See all entries for this property (2 total)
Origin: computational
Crystal system:
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
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: tight
Entry added on: May 8, 2019, 4:05 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 10 p.m.
Last updated by: Xiaochen Du Duke University
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See all entries for this property (2 total)
Theory then geometry optimized; all-anti-AE4TPbCl4
Origin: computational
Crystal system:
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
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: tight
Entry added on: May 8, 2019, 5:39 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: May 8, 2019, 5:39 p.m.
Last updated by: Raul Laasner Duke University
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See all entries for this property (2 total)
Theory then geometry optimized; all-anti-AE4TPbI4
Origin: computational
Crystal system:
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
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: tight
Entry added on: May 8, 2019, 5:39 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: May 8, 2019, 5:39 p.m.
Last updated by: Raul Laasner Duke University
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