Cl2Cu1
MatHub2d-401-Cl2Cu1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-7.350 |
| Free energy / atom (eV) |
-2.450 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.540 | 3.540 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.525 | 3.525 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.117 eV |
| Vacuum level |
1.875 eV |
| VBM |
-5.118 eV |
| CBM |
-5.116 eV |
| Work function |
6.993 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.117 eV |
| Vacuum level |
1.875 eV |
| VBM |
-5.118 eV |
| CBM |
-5.116 eV |
| Work function |
6.993 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
29.957 |
20.585 |
-0.000 |
| yy |
20.585 |
29.957 |
-0.000 |
| xy |
-0.000 |
-0.000 |
4.686 |
| Phonon mode at Γ point (THz) |
| -0.298 |
| -0.298 |
| -0.038 |
| -0.038 |
| -0.020 |
| 5.260 |
| 5.260 |
| 6.174 |
| 6.779 |
| Property |
Value |
| from where |
c2db-869 |
