Nb2Se2
MatHub2d-1823-Nb2Se2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-25.621 |
| Free energy / atom (eV) |
-6.405 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.860 | 3.860 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.909 | 3.909 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.183 eV |
| Vacuum level |
2.462 eV |
| VBM |
-3.183 eV |
| CBM |
-3.182 eV |
| Work function |
5.645 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.183 eV |
| Vacuum level |
2.462 eV |
| VBM |
-3.183 eV |
| CBM |
-3.182 eV |
| Work function |
5.645 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
41.751 |
32.548 |
0.000 |
| yy |
32.548 |
41.751 |
-0.000 |
| xy |
0.000 |
-0.000 |
2.811 |
| Phonon mode at Γ point (THz) |
| -1.410 |
| -0.002 |
| -0.002 |
| -0.000 |
| 3.660 |
| 3.660 |
| 5.021 |
| 5.021 |
| 5.381 |
| 7.968 |
| 8.427 |
| 8.427 |
| Property |
Value |
| from where |
c2db-777 |
