Cl6Cu2
MatHub2d-472-Cl6Cu2
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-16.804 |
| Free energy / atom (eV) |
-2.101 |
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): | 6.415 | 6.415 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.868 eV |
| Vacuum level |
1.289 eV |
| VBM |
-5.869 eV |
| CBM |
-5.867 eV |
| Work function |
7.157 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.868 eV |
| Vacuum level |
1.289 eV |
| VBM |
-5.869 eV |
| CBM |
-5.867 eV |
| Work function |
7.157 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
24.226 |
14.590 |
-0.000 |
| yy |
14.590 |
24.226 |
0.000 |
| xy |
-0.000 |
0.000 |
4.818 |
| Phonon mode at Γ point (THz) |
| -2.526 |
| -2.442 |
| -2.442 |
| 0.001 |
| 0.088 |
| 0.088 |
| 1.066 |
| 1.757 |
| 1.757 |
| 2.971 |
| 3.288 |
| 3.288 |
| 4.103 |
| 4.103 |
| 4.160 |
| 4.160 |
| 4.183 |
| 4.183 |
| 6.242 |
| 6.242 |
| 6.877 |
| 6.990 |
| 7.685 |
| 7.777 |
| Property |
Value |
| from where |
c2db-1247 |
