Cr1Ga2S4
MatHub2d-551-Cr1Ga2S4
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-34.507 |
| Free energy / atom (eV) |
-4.930 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.610 | 3.610 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.714 | 3.714 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.083 eV |
| Vacuum level |
3.735 eV |
| VBM |
-0.084 eV |
| CBM |
-0.083 eV |
| Work function |
3.818 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.083 eV |
| Vacuum level |
3.735 eV |
| VBM |
-0.084 eV |
| CBM |
-0.083 eV |
| Work function |
3.818 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
98.436 |
33.067 |
-0.000 |
| yy |
33.067 |
98.436 |
0.000 |
| xy |
-0.000 |
0.000 |
32.685 |
| Phonon mode at Γ point (THz) |
| -0.015 |
| -0.008 |
| -0.008 |
| 1.073 |
| 1.073 |
| 1.662 |
| 1.662 |
| 2.840 |
| 4.770 |
| 4.970 |
| 4.970 |
| 6.921 |
| 6.921 |
| 8.211 |
| 8.211 |
| 8.227 |
| 8.316 |
| 8.316 |
| 8.379 |
| 10.901 |
| 12.045 |
| Property |
Value |
| from where |
sz.tsinghua-9 |
