Nb2Se6
MatHub2d-1631-Nb2Se6
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-43.004 |
| Free energy / atom (eV) |
-5.376 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.485 | 5.342 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.512 | 5.331 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.551 eV |
| Vacuum level |
3.344 eV |
| VBM |
-1.553 eV |
| CBM |
-1.551 eV |
| Work function |
4.895 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.551 eV |
| Vacuum level |
3.344 eV |
| VBM |
-1.553 eV |
| CBM |
-1.551 eV |
| Work function |
4.895 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
128.611 |
19.671 |
-0.000 |
| yy |
19.671 |
148.398 |
0.000 |
| xy |
-0.000 |
0.000 |
30.668 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| -0.001 |
| 1.407 |
| 2.186 |
| 2.719 |
| 3.003 |
| 3.205 |
| 4.020 |
| 4.075 |
| 4.129 |
| 4.140 |
| 4.236 |
| 4.455 |
| 4.888 |
| 5.346 |
| 6.108 |
| 6.577 |
| 6.594 |
| 6.608 |
| 6.628 |
| 7.133 |
| 8.252 |
| 8.330 |
| Property |
Value |
| from where |
c2db-1759 |
