C2H2Nb3O2
MatHub2d-347-C2H2Nb3O2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-68.000 |
| Free energy / atom (eV) |
-7.556 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.176 | 3.176 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.200 | 3.200 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
2.252 eV |
| Vacuum level |
4.095 eV |
| VBM |
2.251 eV |
| CBM |
2.253 eV |
| Work function |
1.843 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
2.252 eV |
| Vacuum level |
4.095 eV |
| VBM |
2.251 eV |
| CBM |
2.253 eV |
| Work function |
1.843 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
240.711 |
36.855 |
0.000 |
| yy |
36.855 |
240.711 |
-0.000 |
| xy |
0.000 |
-0.000 |
101.928 |
| Phonon mode at Γ point (THz) |
| -0.015 |
| -0.015 |
| -0.003 |
| 2.963 |
| 2.963 |
| 4.542 |
| 4.862 |
| 4.862 |
| 5.455 |
| 5.455 |
| 5.713 |
| 5.713 |
| 6.919 |
| 11.569 |
| 12.375 |
| 12.936 |
| 13.771 |
| 13.771 |
| 13.826 |
| 13.826 |
| 16.111 |
| 16.111 |
| 17.380 |
| 17.986 |
| 17.986 |
| 105.893 |
| 105.993 |
| Property |
Value |
| from where |
c2db-1418 |
