Cl6Pt2
MatHub2d-498-Cl6Pt2
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-21.875 |
| Free energy / atom (eV) |
-2.734 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.415 | 6.415 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.358 | 6.358 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.339 eV |
| Vacuum level |
1.790 eV |
| VBM |
-4.339 eV |
| CBM |
-4.339 eV |
| Work function |
6.129 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.339 eV |
| Vacuum level |
1.790 eV |
| VBM |
-4.339 eV |
| CBM |
-4.339 eV |
| Work function |
6.129 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
17.002 |
19.496 |
0.000 |
| yy |
19.496 |
17.002 |
0.000 |
| xy |
0.000 |
0.000 |
-1.247 |
| Phonon mode at Γ point (THz) |
| -3.412 |
| -3.412 |
| -0.004 |
| -0.004 |
| -0.002 |
| 1.576 |
| 1.576 |
| 2.672 |
| 2.805 |
| 2.805 |
| 2.857 |
| 3.159 |
| 3.159 |
| 3.899 |
| 3.917 |
| 4.522 |
| 4.522 |
| 6.836 |
| 7.183 |
| 7.183 |
| 7.283 |
| 8.057 |
| 8.057 |
| 8.240 |
| Property |
Value |
| from where |
c2db-1173 |
