C1O2V2
MatHub2d-310-C1O2V2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-38.879 |
| Free energy / atom (eV) |
-7.776 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.907 | 2.907 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.965 | 2.965 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.141 eV |
| Vacuum level |
3.059 eV |
| VBM |
-3.143 eV |
| CBM |
-3.138 eV |
| Work function |
6.200 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.141 eV |
| Vacuum level |
3.059 eV |
| VBM |
-3.143 eV |
| CBM |
-3.138 eV |
| Work function |
6.200 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
234.821 |
77.352 |
-0.000 |
| yy |
77.352 |
234.821 |
0.000 |
| xy |
-0.000 |
0.000 |
78.735 |
| Phonon mode at Γ point (THz) |
| -4.184 |
| -4.184 |
| -0.016 |
| -0.016 |
| -0.012 |
| 6.811 |
| 7.306 |
| 7.306 |
| 8.942 |
| 8.942 |
| 14.997 |
| 14.997 |
| 16.079 |
| 16.082 |
| 19.425 |
| Property |
Value |
| from where |
c2db-1396 |
