Ga2S4Ti1
MatHub2d-619-Ga2S4Ti1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-33.566 |
| Free energy / atom (eV) |
-4.795 |
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): | 3.753 | 3.753 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.087 eV |
| Vacuum level |
4.239 eV |
| VBM |
0.085 eV |
| CBM |
0.087 eV |
| Work function |
4.153 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.087 eV |
| Vacuum level |
4.239 eV |
| VBM |
0.085 eV |
| CBM |
0.087 eV |
| Work function |
4.153 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
87.512 |
23.930 |
0.000 |
| yy |
23.930 |
87.512 |
-0.000 |
| xy |
0.000 |
-0.000 |
31.791 |
| Phonon mode at Γ point (THz) |
| -0.021 |
| -0.021 |
| -0.006 |
| 1.146 |
| 1.146 |
| 1.932 |
| 1.932 |
| 3.007 |
| 5.920 |
| 6.002 |
| 6.002 |
| 7.151 |
| 7.151 |
| 7.837 |
| 8.519 |
| 8.562 |
| 8.562 |
| 8.617 |
| 8.617 |
| 11.360 |
| 11.827 |
| Property |
Value |
| from where |
sz.tsinghua-106 |
