O2V2
MatHub2d-928-O2V2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-29.751 |
| Free energy / atom (eV) |
-7.438 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.160 | 3.160 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.168 | 3.168 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.503 eV |
| Vacuum level |
2.275 eV |
| VBM |
-2.503 eV |
| CBM |
-2.503 eV |
| Work function |
4.778 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.503 eV |
| Vacuum level |
2.275 eV |
| VBM |
-2.503 eV |
| CBM |
-2.503 eV |
| Work function |
4.778 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
19.272 |
31.261 |
0.000 |
| yy |
31.261 |
19.272 |
0.000 |
| xy |
0.000 |
0.000 |
-5.995 |
| Phonon mode at Γ point (THz) |
| -2.328 |
| -0.019 |
| -0.019 |
| -0.004 |
| 1.864 |
| 1.864 |
| 8.536 |
| 8.536 |
| 10.011 |
| 10.317 |
| 10.317 |
| 12.465 |
| Property |
Value |
| from where |
c2db-1710 |
