Nb2O6
MatHub2d-1629-Nb2O6
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-62.882 |
| Free energy / atom (eV) |
-7.860 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.941 | 4.072 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.967 | 4.093 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.601 eV |
| Vacuum level |
3.257 eV |
| VBM |
-3.603 eV |
| CBM |
-3.598 eV |
| Work function |
6.858 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.601 eV |
| Vacuum level |
3.257 eV |
| VBM |
-3.603 eV |
| CBM |
-3.598 eV |
| Work function |
6.858 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
353.287 |
63.861 |
-0.000 |
| yy |
63.861 |
243.004 |
-0.000 |
| xy |
-0.000 |
-0.000 |
67.089 |
| Phonon mode at Γ point (THz) |
| -0.183 |
| -0.070 |
| -0.043 |
| 3.197 |
| 3.512 |
| 6.619 |
| 8.003 |
| 9.001 |
| 9.119 |
| 9.968 |
| 10.729 |
| 10.952 |
| 11.564 |
| 12.360 |
| 12.390 |
| 13.280 |
| 13.306 |
| 15.010 |
| 15.160 |
| 15.520 |
| 16.790 |
| 17.966 |
| 21.556 |
| 21.776 |
| Property |
Value |
| from where |
c2db-1757 |
