C2Nb3
MatHub2d-363-C2Nb3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-42.680 |
| Free energy / atom (eV) |
-8.536 |
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): | 3.187 | 3.187 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.426 eV |
| Vacuum level |
4.331 eV |
| VBM |
0.425 eV |
| CBM |
0.427 eV |
| Work function |
3.904 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.426 eV |
| Vacuum level |
4.331 eV |
| VBM |
0.425 eV |
| CBM |
0.427 eV |
| Work function |
3.904 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
243.269 |
45.551 |
-0.000 |
| yy |
45.551 |
243.269 |
0.000 |
| xy |
-0.000 |
0.000 |
98.859 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| -0.001 |
| 3.269 |
| 3.269 |
| 4.895 |
| 5.230 |
| 5.230 |
| 7.254 |
| 13.349 |
| 16.882 |
| 16.882 |
| 17.373 |
| 17.373 |
| 17.612 |
| Property |
Value |
| from where |
c2db-1420 |
