C1Nb2O2
MatHub2d-305-C1Nb2O2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-44.330 |
| Free energy / atom (eV) |
-8.866 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.127 | 3.127 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.149 | 3.149 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.170 eV |
| Vacuum level |
3.389 eV |
| VBM |
-2.174 eV |
| CBM |
-2.164 eV |
| Work function |
5.560 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.170 eV |
| Vacuum level |
3.389 eV |
| VBM |
-2.174 eV |
| CBM |
-2.164 eV |
| Work function |
5.560 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
284.258 |
80.380 |
-0.000 |
| yy |
80.380 |
284.258 |
0.000 |
| xy |
-0.000 |
0.000 |
101.939 |
| Phonon mode at Γ point (THz) |
| -0.008 |
| -0.008 |
| -0.002 |
| 3.650 |
| 3.650 |
| 7.344 |
| 9.638 |
| 9.638 |
| 10.281 |
| 10.281 |
| 16.043 |
| 16.112 |
| 18.407 |
| 18.407 |
| 20.210 |
| Property |
Value |
| from where |
c2db-1378 |
