Cl2Nb1
MatHub2d-426-Cl2Nb1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-14.871 |
| Free energy / atom (eV) |
-4.957 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.191 | 3.191 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.198 | 3.198 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.271 eV |
| Vacuum level |
2.770 eV |
| VBM |
-1.273 eV |
| CBM |
-1.265 eV |
| Work function |
4.041 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.271 eV |
| Vacuum level |
2.770 eV |
| VBM |
-1.273 eV |
| CBM |
-1.265 eV |
| Work function |
4.041 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
88.468 |
39.947 |
-0.000 |
| yy |
39.947 |
88.468 |
-0.000 |
| xy |
-0.000 |
-0.000 |
24.260 |
| Phonon mode at Γ point (THz) |
| -0.003 |
| -0.003 |
| -0.002 |
| 4.552 |
| 4.552 |
| 6.348 |
| 6.348 |
| 8.138 |
| 8.138 |
| Property |
Value |
| from where |
c2db-1027 |
