Au2Br2O2
MatHub2d-1134-Au2Br2O2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-14.579 |
| Free energy / atom (eV) |
-2.430 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.708 | 4.191 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.792 | 3.969 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.886 eV |
| Vacuum level |
2.621 eV |
| VBM |
-3.886 eV |
| CBM |
-3.886 eV |
| Work function |
6.508 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.886 eV |
| Vacuum level |
2.621 eV |
| VBM |
-3.886 eV |
| CBM |
-3.886 eV |
| Work function |
6.508 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
41.139 |
22.161 |
0.000 |
| yy |
22.161 |
95.901 |
0.000 |
| xy |
0.000 |
0.000 |
14.397 |
| Phonon mode at Γ point (THz) |
| -5.206 |
| -2.996 |
| -0.003 |
| -0.002 |
| -0.001 |
| 1.023 |
| 1.485 |
| 2.641 |
| 3.176 |
| 3.636 |
| 4.545 |
| 4.694 |
| 4.774 |
| 6.348 |
| 8.542 |
| 10.194 |
| 16.707 |
| 16.792 |
| Property |
Value |
| from where |
c2db-27 |
