Co2S2
MatHub2d-547-Co2S2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-16.049 |
| Free energy / atom (eV) |
-4.012 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.123 | 3.123 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.863 | 3.863 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.863 eV |
| Vacuum level |
2.187 eV |
| VBM |
-3.863 eV |
| CBM |
-3.859 eV |
| Work function |
6.050 eV |
| Direct gap |
Yes |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.863 eV |
| Vacuum level |
2.187 eV |
| VBM |
-3.863 eV |
| CBM |
-3.859 eV |
| Work function |
6.050 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
39.348 |
10.769 |
0.000 |
| yy |
10.769 |
39.348 |
0.000 |
| xy |
0.000 |
0.000 |
14.290 |
| Phonon mode at Γ point (THz) |
| -0.009 |
| -0.009 |
| -0.007 |
| 0.841 |
| 1.932 |
| 1.932 |
| 5.918 |
| 6.528 |
| 6.804 |
| 6.804 |
| 7.141 |
| 7.141 |
| Property |
Value |
| from where |
c2db-1611 |
