C1S2Ta2
MatHub2d-314-C1S2Ta2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-42.234 |
| Free energy / atom (eV) |
-8.447 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.292 | 3.292 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.308 | 3.308 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.087 eV |
| Vacuum level |
3.208 eV |
| VBM |
-2.091 eV |
| CBM |
-2.087 eV |
| Work function |
5.295 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.087 eV |
| Vacuum level |
3.208 eV |
| VBM |
-2.091 eV |
| CBM |
-2.087 eV |
| Work function |
5.295 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
225.826 |
43.698 |
-0.000 |
| yy |
43.698 |
225.826 |
-0.000 |
| xy |
-0.000 |
-0.000 |
91.064 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| 0.001 |
| 3.170 |
| 3.170 |
| 5.118 |
| 6.719 |
| 6.719 |
| 6.992 |
| 6.992 |
| 10.640 |
| 10.948 |
| 16.996 |
| 17.127 |
| 17.127 |
| Property |
Value |
| from where |
JVASP-6334 |
