Cl6Cu2
MatHub2d-471-Cl6Cu2
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-17.979 |
| Free energy / atom (eV) |
-2.247 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.107 | 6.107 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.084 | 6.084 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.821 eV |
| Vacuum level |
1.666 eV |
| VBM |
-6.071 eV |
| CBM |
-5.408 eV |
| Work function |
7.487 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.64 eV |
| E-fermi |
-5.852 eV |
| VBM |
-6.068 eV |
| CBM |
-5.424 eV |
| Free energy (eV) |
-18.008 |
| Free energy / atom (eV) |
-2.251 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.821 eV |
| Vacuum level |
1.666 eV |
| VBM |
-6.071 eV |
| CBM |
-5.408 eV |
| Work function |
7.487 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
16.945 |
9.767 |
-0.000 |
| yy |
9.767 |
16.945 |
0.000 |
| xy |
-0.000 |
0.000 |
3.589 |
| Phonon mode at Γ point (THz) |
| -0.734 |
| -0.734 |
| -0.035 |
| -0.035 |
| -0.022 |
| 2.222 |
| 2.222 |
| 2.426 |
| 2.865 |
| 2.865 |
| 3.176 |
| 3.205 |
| 4.548 |
| 4.548 |
| 4.656 |
| 4.656 |
| 6.266 |
| 6.818 |
| 7.028 |
| 7.028 |
| 7.191 |
| 7.309 |
| 8.037 |
| 8.037 |
| Property |
Value |
| from where |
c2db-1124 |
