Cl6Pt2
MatHub2d-497-Cl6Pt2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-19.382 |
| Free energy / atom (eV) |
-2.423 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.661 | 6.661 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.591 | 6.591 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.068 eV |
| Vacuum level |
1.404 eV |
| VBM |
-5.070 eV |
| CBM |
-5.067 eV |
| Work function |
6.473 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.068 eV |
| Vacuum level |
1.404 eV |
| VBM |
-5.070 eV |
| CBM |
-5.067 eV |
| Work function |
6.473 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
21.782 |
11.068 |
-0.000 |
| yy |
11.068 |
21.782 |
-0.000 |
| xy |
-0.000 |
-0.000 |
5.357 |
| Phonon mode at Γ point (THz) |
| -5.020 |
| -5.020 |
| -4.832 |
| -2.330 |
| -2.330 |
| -0.003 |
| -0.002 |
| -0.001 |
| 0.705 |
| 0.775 |
| 1.813 |
| 1.813 |
| 3.095 |
| 3.095 |
| 4.253 |
| 4.253 |
| 4.728 |
| 4.728 |
| 5.590 |
| 5.801 |
| 5.801 |
| 6.271 |
| 6.905 |
| 7.751 |
| Property |
Value |
| from where |
c2db-1299 |
