Nb2O2
MatHub2d-1821-Nb2O2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-30.315 |
| Free energy / atom (eV) |
-7.579 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.686 | 3.686 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.742 | 3.742 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-2.888 eV |
| Vacuum level |
1.773 eV |
| VBM |
-2.893 eV |
| CBM |
-2.881 eV |
| Work function |
4.660 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-2.888 eV |
| Vacuum level |
1.773 eV |
| VBM |
-2.893 eV |
| CBM |
-2.881 eV |
| Work function |
4.660 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
52.446 |
51.841 |
0.000 |
| yy |
51.841 |
52.446 |
0.000 |
| xy |
0.000 |
0.000 |
74.653 |
| Phonon mode at Γ point (THz) |
| -3.704 |
| -0.004 |
| -0.003 |
| -0.003 |
| 6.973 |
| 6.973 |
| 7.941 |
| 7.941 |
| 9.414 |
| 9.414 |
| 10.313 |
| 11.270 |
| Property |
Value |
| from where |
c2db-775 |
