Cl2Ta1
MatHub2d-449-Cl2Ta1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-16.201 |
| Free energy / atom (eV) |
-5.400 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.150 | 3.150 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.158 | 3.158 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.602 eV |
| Vacuum level |
2.312 eV |
| VBM |
-1.604 eV |
| CBM |
-1.601 eV |
| Work function |
3.913 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.602 eV |
| Vacuum level |
2.312 eV |
| VBM |
-1.604 eV |
| CBM |
-1.601 eV |
| Work function |
3.913 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
88.378 |
65.042 |
-0.000 |
| yy |
65.042 |
88.378 |
-0.000 |
| xy |
-0.000 |
-0.000 |
11.668 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| 0.001 |
| 5.338 |
| 5.338 |
| 5.687 |
| 5.687 |
| 7.880 |
| 8.597 |
| Property |
Value |
| from where |
c2db-942 |
