Au2O2
MatHub2d-85-Au2O2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-10.383 |
| Free energy / atom (eV) |
-2.596 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.615 | 3.615 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.578 | 3.578 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.873 eV |
| Vacuum level |
2.058 eV |
| VBM |
-3.875 eV |
| CBM |
-3.867 eV |
| Work function |
5.931 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.873 eV |
| Vacuum level |
2.058 eV |
| VBM |
-3.875 eV |
| CBM |
-3.867 eV |
| Work function |
5.931 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
87.661 |
112.355 |
-0.000 |
| yy |
112.355 |
87.661 |
0.000 |
| xy |
-0.000 |
0.000 |
-12.347 |
| Phonon mode at Γ point (THz) |
| 0.000 |
| 0.001 |
| 0.001 |
| 0.252 |
| 0.252 |
| 1.633 |
| 4.451 |
| 5.036 |
| 10.462 |
| 10.462 |
| 10.525 |
| 10.525 |
| Property |
Value |
| from where |
c2db-1602 |
