C1H2O2V2
MatHub2d-292-C1H2O2V2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-45.582 |
| Free energy / atom (eV) |
-6.512 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.009 | 3.009 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.081 | 3.081 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.612 eV |
| Vacuum level |
1.849 eV |
| VBM |
0.611 eV |
| CBM |
0.613 eV |
| Work function |
1.237 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.612 eV |
| Vacuum level |
1.849 eV |
| VBM |
0.611 eV |
| CBM |
0.613 eV |
| Work function |
1.237 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
156.432 |
55.988 |
0.000 |
| yy |
55.988 |
156.432 |
0.000 |
| xy |
0.000 |
0.000 |
50.222 |
| Phonon mode at Γ point (THz) |
| -0.018 |
| -0.018 |
| -0.003 |
| 5.755 |
| 5.755 |
| 8.239 |
| 8.321 |
| 8.321 |
| 8.510 |
| 8.510 |
| 13.070 |
| 13.428 |
| 13.428 |
| 13.727 |
| 13.727 |
| 15.150 |
| 17.195 |
| 20.179 |
| 20.179 |
| 109.157 |
| 109.302 |
| Property |
Value |
| from where |
c2db-1395 |
