Nb2O4
MatHub2d-1628-Nb2O4
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-50.768 |
| Free energy / atom (eV) |
-8.461 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.310 | 3.083 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.406 | 3.158 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.240 eV |
| Vacuum level |
1.732 eV |
| VBM |
-3.243 eV |
| CBM |
-3.234 eV |
| Work function |
4.972 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.240 eV |
| Vacuum level |
1.732 eV |
| VBM |
-3.243 eV |
| CBM |
-3.234 eV |
| Work function |
4.972 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
86.808 |
13.052 |
0.000 |
| yy |
13.052 |
100.770 |
0.000 |
| xy |
0.000 |
0.000 |
34.043 |
| Phonon mode at Γ point (THz) |
| -4.447 |
| -0.051 |
| -0.038 |
| -0.023 |
| 2.129 |
| 3.243 |
| 3.998 |
| 5.698 |
| 7.196 |
| 7.628 |
| 10.066 |
| 10.195 |
| 11.115 |
| 11.188 |
| 13.173 |
| 14.223 |
| 15.732 |
| 16.883 |
| Property |
Value |
| from where |
c2db-1893 |
