C1Nb2S2
MatHub2d-306-C1Nb2S2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-38.778 |
| Free energy / atom (eV) |
-7.756 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.300 | 3.300 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.294 | 3.294 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.543 eV |
| Vacuum level |
3.926 eV |
| VBM |
-1.543 eV |
| CBM |
-1.540 eV |
| Work function |
5.469 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.543 eV |
| Vacuum level |
3.926 eV |
| VBM |
-1.543 eV |
| CBM |
-1.540 eV |
| Work function |
5.469 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
215.788 |
39.526 |
0.000 |
| yy |
39.526 |
215.788 |
-0.000 |
| xy |
0.000 |
-0.000 |
88.131 |
| Phonon mode at Γ point (THz) |
| -0.003 |
| -0.003 |
| -0.002 |
| 4.133 |
| 4.133 |
| 6.302 |
| 6.849 |
| 6.849 |
| 7.072 |
| 7.072 |
| 10.885 |
| 11.551 |
| 16.366 |
| 16.603 |
| 16.603 |
| Property |
Value |
| from where |
JVASP-6526 |
