Au1O2
MatHub2d-72-Au1O2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-8.340 |
| Free energy / atom (eV) |
-2.780 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.217 | 3.217 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.185 | 3.185 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.907 eV |
| Vacuum level |
1.763 eV |
| VBM |
-5.907 eV |
| CBM |
-5.906 eV |
| Work function |
7.670 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.907 eV |
| Vacuum level |
1.763 eV |
| VBM |
-5.907 eV |
| CBM |
-5.906 eV |
| Work function |
7.670 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
67.424 |
30.238 |
-0.000 |
| yy |
30.238 |
67.424 |
-0.000 |
| xy |
-0.000 |
-0.000 |
18.593 |
| Phonon mode at Γ point (THz) |
| -12.269 |
| -12.269 |
| -4.663 |
| -4.663 |
| -0.004 |
| 0.002 |
| 0.002 |
| 10.537 |
| 13.906 |
| Property |
Value |
| from where |
c2db-447 |
