Cl6Nb2
MatHub2d-490-Cl6Nb2
| Property |
Value |
| Space group |
(189, 'P-62m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-37.092 |
| Free energy / atom (eV) |
-4.636 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.841 | 5.841 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.827 | 5.827 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.944 eV |
| Vacuum level |
2.222 eV |
| VBM |
-2.944 eV |
| CBM |
-2.944 eV |
| Work function |
5.166 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.944 eV |
| Vacuum level |
2.222 eV |
| VBM |
-2.944 eV |
| CBM |
-2.944 eV |
| Work function |
5.166 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
27.471 |
26.250 |
0.000 |
| yy |
26.250 |
27.471 |
0.000 |
| xy |
0.000 |
0.000 |
0.611 |
| Phonon mode at Γ point (THz) |
| -0.005 |
| -0.004 |
| -0.001 |
| 2.755 |
| 2.755 |
| 2.876 |
| 2.876 |
| 4.565 |
| 4.741 |
| 4.965 |
| 5.143 |
| 5.143 |
| 6.644 |
| 6.644 |
| 7.484 |
| 7.484 |
| 7.868 |
| 7.999 |
| 7.999 |
| 8.472 |
| 8.505 |
| 8.585 |
| 8.585 |
| 10.678 |
| Property |
Value |
| from where |
c2db-1281 |
