Co1Nb2S4
MatHub2d-535-Co1Nb2S4
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-40.963 |
| Free energy / atom (eV) |
-5.852 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.318 | 3.318 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.614 | 3.614 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.160 eV |
| Vacuum level |
4.533 eV |
| VBM |
0.159 eV |
| CBM |
0.160 eV |
| Work function |
4.373 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.160 eV |
| Vacuum level |
4.533 eV |
| VBM |
0.159 eV |
| CBM |
0.160 eV |
| Work function |
4.373 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
15.320 |
5.156 |
-0.000 |
| yy |
5.156 |
15.320 |
0.000 |
| xy |
-0.000 |
0.000 |
5.082 |
| Phonon mode at Γ point (THz) |
| -0.011 |
| -0.011 |
| -0.004 |
| 0.569 |
| 0.569 |
| 0.804 |
| 0.804 |
| 1.861 |
| 2.381 |
| 3.606 |
| 3.606 |
| 4.203 |
| 4.203 |
| 7.984 |
| 7.997 |
| 8.403 |
| 8.403 |
| 8.457 |
| 8.457 |
| 9.667 |
| 10.331 |
| Property |
Value |
| from where |
JVASP-27853 |
