Co1Ga2S4
MatHub2d-528-Co1Ga2S4
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-31.084 |
| Free energy / atom (eV) |
-4.441 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.606 | 3.606 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.684 | 3.684 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.037 eV |
| Vacuum level |
4.028 eV |
| VBM |
-1.264 eV |
| CBM |
-0.222 eV |
| Work function |
5.065 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
1.15 eV |
| E-fermi |
-1.020 eV |
| VBM |
-1.287 eV |
| CBM |
-0.134 eV |
| Free energy (eV) |
-31.031 |
| Free energy / atom (eV) |
-4.433 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.037 eV |
| Vacuum level |
4.028 eV |
| VBM |
-1.264 eV |
| CBM |
-0.222 eV |
| Work function |
5.065 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
110.821 |
46.811 |
0.000 |
| yy |
46.811 |
110.821 |
-0.000 |
| xy |
0.000 |
-0.000 |
32.005 |
| Phonon mode at Γ point (THz) |
| -0.036 |
| -0.036 |
| -0.006 |
| 0.488 |
| 0.488 |
| 1.164 |
| 1.164 |
| 2.717 |
| 2.865 |
| 4.581 |
| 4.581 |
| 6.599 |
| 6.599 |
| 8.355 |
| 8.355 |
| 8.369 |
| 8.407 |
| 8.407 |
| 8.758 |
| 11.976 |
| 12.898 |
| Property |
Value |
| from where |
sz.tsinghua-19 |
