Cl6Ta2
MatHub2d-510-Cl6Ta2
| Property |
Value |
| Space group |
(189, 'P-62m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-39.665 |
| Free energy / atom (eV) |
-4.958 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.769 | 5.769 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.759 | 5.759 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.806 eV |
| Vacuum level |
1.865 eV |
| VBM |
-2.806 eV |
| CBM |
-2.805 eV |
| Work function |
4.671 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.806 eV |
| Vacuum level |
1.865 eV |
| VBM |
-2.806 eV |
| CBM |
-2.805 eV |
| Work function |
4.671 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
21.062 |
43.372 |
0.000 |
| yy |
43.372 |
21.062 |
0.000 |
| xy |
0.000 |
0.000 |
-11.155 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.001 |
| 0.001 |
| 1.631 |
| 1.631 |
| 3.065 |
| 3.065 |
| 3.943 |
| 4.848 |
| 4.848 |
| 4.913 |
| 5.049 |
| 6.859 |
| 6.859 |
| 7.371 |
| 7.371 |
| 7.872 |
| 7.872 |
| 8.157 |
| 8.302 |
| 8.429 |
| 8.429 |
| 8.612 |
| 9.660 |
| Property |
Value |
| from where |
c2db-1319 |
