Nb1O2
MatHub2d-863-Nb1O2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-25.174 |
| Free energy / atom (eV) |
-8.391 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.967 | 2.967 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.967 | 2.967 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.648 eV |
| Vacuum level |
1.825 eV |
| VBM |
-4.648 eV |
| CBM |
-4.646 eV |
| Work function |
6.473 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.648 eV |
| Vacuum level |
1.825 eV |
| VBM |
-4.648 eV |
| CBM |
-4.646 eV |
| Work function |
6.473 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
196.364 |
80.406 |
0.000 |
| yy |
80.406 |
196.364 |
0.000 |
| xy |
0.000 |
0.000 |
57.979 |
| Phonon mode at Γ point (THz) |
| -5.055 |
| -5.055 |
| 0.001 |
| 0.069 |
| 0.069 |
| 9.189 |
| 9.189 |
| 18.610 |
| 19.827 |
| Property |
Value |
| from where |
c2db-535 |
