Br2O2Pb2
MatHub2d-1239-Br2O2Pb2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-24.860 |
| Free energy / atom (eV) |
-4.143 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.985 | 4.369 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.938 | 4.382 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.753 eV |
| Vacuum level |
2.486 eV |
| VBM |
-3.755 eV |
| CBM |
-3.752 eV |
| Work function |
6.239 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.753 eV |
| Vacuum level |
2.486 eV |
| VBM |
-3.755 eV |
| CBM |
-3.752 eV |
| Work function |
6.239 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
25.677 |
1.073 |
0.000 |
| yy |
1.073 |
48.910 |
0.000 |
| xy |
0.000 |
0.000 |
16.147 |
| Phonon mode at Γ point (THz) |
| -0.015 |
| -0.004 |
| -0.002 |
| 0.824 |
| 0.978 |
| 1.544 |
| 2.065 |
| 2.276 |
| 2.418 |
| 2.458 |
| 2.637 |
| 4.421 |
| 5.053 |
| 5.061 |
| 6.079 |
| 6.972 |
| 9.130 |
| 11.854 |
| Property |
Value |
| from where |
c2db-279 |
