C1H2Nb2O2
MatHub2d-288-C1H2Nb2O2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-50.026 |
| Free energy / atom (eV) |
-7.147 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.203 | 3.203 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.212 | 3.212 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.666 eV |
| Vacuum level |
2.878 eV |
| VBM |
0.665 eV |
| CBM |
0.668 eV |
| Work function |
2.212 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.666 eV |
| Vacuum level |
2.878 eV |
| VBM |
0.665 eV |
| CBM |
0.668 eV |
| Work function |
2.212 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
170.291 |
58.120 |
-0.000 |
| yy |
58.120 |
170.291 |
0.000 |
| xy |
-0.000 |
0.000 |
56.085 |
| Phonon mode at Γ point (THz) |
| -0.011 |
| -0.011 |
| -0.002 |
| 5.345 |
| 5.345 |
| 7.391 |
| 7.763 |
| 7.763 |
| 7.913 |
| 7.913 |
| 11.838 |
| 13.670 |
| 15.152 |
| 15.152 |
| 15.335 |
| 15.335 |
| 16.294 |
| 21.424 |
| 21.424 |
| 106.183 |
| 106.296 |
| Property |
Value |
| from where |
c2db-1377 |
