Cl6Nb2
MatHub2d-489-Cl6Nb2
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-37.433 |
| Free energy / atom (eV) |
-4.679 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.826 | 5.826 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.854 | 5.854 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.805 eV |
| Vacuum level |
2.126 eV |
| VBM |
-2.805 eV |
| CBM |
-2.804 eV |
| Work function |
4.931 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.805 eV |
| Vacuum level |
2.126 eV |
| VBM |
-2.805 eV |
| CBM |
-2.804 eV |
| Work function |
4.931 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
40.778 |
18.047 |
-0.000 |
| yy |
18.047 |
40.778 |
0.000 |
| xy |
-0.000 |
0.000 |
11.366 |
| Phonon mode at Γ point (THz) |
| -5.198 |
| -5.198 |
| -0.007 |
| -0.007 |
| -0.004 |
| 2.965 |
| 2.965 |
| 4.024 |
| 4.272 |
| 4.272 |
| 4.595 |
| 4.785 |
| 6.604 |
| 6.604 |
| 7.257 |
| 7.257 |
| 7.393 |
| 7.772 |
| 8.341 |
| 8.341 |
| 8.399 |
| 8.399 |
| 8.996 |
| 10.510 |
| Property |
Value |
| from where |
c2db-1159 |
