C1V2
MatHub2d-319-C1V2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-20.654 |
| Free energy / atom (eV) |
-6.885 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.903 | 2.903 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.955 | 2.955 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.244 eV |
| Vacuum level |
3.513 eV |
| VBM |
-2.244 eV |
| CBM |
-2.242 eV |
| Work function |
5.757 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.244 eV |
| Vacuum level |
3.513 eV |
| VBM |
-2.244 eV |
| CBM |
-2.242 eV |
| Work function |
5.757 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
140.437 |
47.461 |
-0.000 |
| yy |
47.461 |
140.437 |
-0.000 |
| xy |
-0.000 |
-0.000 |
46.488 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.004 |
| -0.003 |
| 5.992 |
| 5.992 |
| 9.524 |
| 16.351 |
| 18.780 |
| 18.780 |
| Property |
Value |
| from where |
c2db-1397 |
