See all entries for this property (31 total)
Crystal system: triclinic
| a: | 6.26289 Å |
| b: | 5.90429 Å |
| c: | 16.34183 Å |
| α: | 97.68095° |
| β: | 112.00896° |
| γ: | 91.03086° |
Code: Ab Initio, Quantum Espresso
Level of theory: DFT
Exchange-correlation functional: PBE (supplemented by D2 method)
K-point grid: 4x4x1
Level of relativity: Relativistic effects , including SOC, are treated for core orbitals. Splitting due to SOC is averaged in valence region
Basis set definition: SRL pseudopotentials with Opium
Numerical accuracy: Wave functions have energy cutoff of 680 eV
Comment: Energies and structures are relaxed to 3x10^{-9} eV/cell.
See all entries for this property (31 total)
Crystal system: orthorhombic
| a: | 8.63107 Å |
| b: | 7.97195 Å |
| c: | 34.26956 Å |
| α: | 90° |
| β: | 90° |
| γ: | 89.95065° |
Code: Ab Initio, Quantum Espresso
Level of theory: DFT
Exchange-correlation functional: PBE supplemented by D2 method
K-point grid: 4x4x1
Level of relativity: Relativistic effects , including SOC, are treated for core orbitals. Splitting due to SOC is averaged in valence region
Basis set definition: SRL pseudopotentials with Opium
Numerical accuracy: Wave functions have energy cut off of 680 eV
Comment: Energies and structures are relaxed to 3x10^{-9} eV/cell.
See all entries for this property (31 total)
Crystal system: monoclinic
| a: | 17.44885 Å |
| b: | 6.89096 Å |
| c: | 8.98402 Å |
| α: | 90° |
| β: | 88.97515° |
| γ: | 90° |
Code: Ab Initio, Quantum Espresso
Level of theory: DFT
Exchange-correlation functional: PBE supplemented by D2 method
K-point grid: 4x4x1
Level of relativity: Relativistic effects , including SOC, are treated for core orbitals. Splitting due to SOC is averaged in valence region
Basis set definition: SRL pseudopotentials with Opium
Numerical accuracy: Wave functions have energy cut off of 680 eV
Comment: Energies and structures are relaxed to 3x10^{-9} eV/cell.
See all entries for this property (31 total)
Crystal system: triclinic
| a: | 30.26648 Å |
| b: | 11.85989 Å |
| c: | 12.46311 Å |
| α: | 90.84232° |
| β: | 91.70762° |
| γ: | 90.42744° |
Code: Ab Initio, Quantum Espresso
Level of theory: DFT
Exchange-correlation functional: PBE supplemented by D2 method
K-point grid: 4x4x1
Level of relativity: Relativistic effects , including SOC, are treated for core orbitals. Splitting due to SOC is averaged in valence region
Basis set definition: SRL pseudopotentials with Opium
Numerical accuracy: wave functions have energy cut off of 680 eV
Comment: energies and structures are relaxed to 3x10^{-9} eV/cell.
See all entries for this property (31 total)
Crystal system: triclinic
| a: | 11.63276 Å |
| b: | 11.84503 Å |
| c: | 17.29082 Å |
| α: | 98.89957° |
| β: | 110.68794° |
| γ: | 88.85582° |
Code: Ab Initio, Quantum Espresso
Level of theory: DFT
Exchange-correlation functional: PBE supported by D2 method
K-point grid: 4x4x1
Level of relativity: relativistic effects , including SOC, are treated for core orbitals. Splitting due to SOC is averaged in valence region
Basis set definition: SRL pseudopotentials with Opium
Numerical accuracy: wave functions have energy cut off of 680 eV
Comment: energies and structures are relaxed to 3x10^{-9} eV/cell.
See all entries for this property (31 total)
Crystal system: triclinic
| a: | 11.88087 Å |
| b: | 11.75399 Å |
| c: | 16.48075 Å |
| α: | 100.2493° |
| β: | 106.32336° |
| γ: | 89.9733° |
Code: Ab Initio, Quantum Espresso
Level of theory: DFT
Exchange-correlation functional: PBE supplemented by D2 method
K-point grid: 4x4x4
Level of relativity: relativistic effects , including SOC, are treated for core orbitals. Splitting due to SOC is averaged in valence region
Basis set definition: SRL pseudopotentials with Opium
Numerical accuracy: wave functions have energy cut off of 680 eV
Comment: energies and structures are relaxed to 3x10^{-9} eV/cell.