Cl2Nb1
MatHub2d-425-Cl2Nb1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-15.120 |
| Free energy / atom (eV) |
-5.040 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.197 | 3.197 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.210 | 3.210 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.683 eV |
| Vacuum level |
2.477 eV |
| VBM |
-1.684 eV |
| CBM |
-1.680 eV |
| Work function |
4.160 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.683 eV |
| Vacuum level |
2.477 eV |
| VBM |
-1.684 eV |
| CBM |
-1.680 eV |
| Work function |
4.160 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
79.402 |
39.243 |
0.000 |
| yy |
39.243 |
79.402 |
-0.000 |
| xy |
0.000 |
-0.000 |
20.079 |
| Phonon mode at Γ point (THz) |
| -0.003 |
| -0.003 |
| -0.001 |
| 5.831 |
| 5.831 |
| 7.117 |
| 7.117 |
| 8.028 |
| 9.555 |
| Property |
Value |
| from where |
c2db-904 |
