Au1O2
MatHub2d-71-Au1O2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-10.165 |
| Free energy / atom (eV) |
-3.388 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.365 | 3.365 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.293 | 3.293 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-5.039 eV |
| Vacuum level |
1.393 eV |
| VBM |
-5.046 eV |
| CBM |
-5.035 eV |
| Work function |
6.433 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-5.039 eV |
| Vacuum level |
1.393 eV |
| VBM |
-5.046 eV |
| CBM |
-5.035 eV |
| Work function |
6.433 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
26.554 |
96.809 |
-0.000 |
| yy |
96.809 |
26.554 |
0.000 |
| xy |
-0.000 |
0.000 |
-35.127 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.004 |
| -0.001 |
| 8.479 |
| 8.479 |
| 11.516 |
| 12.642 |
| 13.459 |
| 13.459 |
| Property |
Value |
| from where |
c2db-445 |
