Cu2S2
MatHub2d-581-Cu2S2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-13.141 |
| Free energy / atom (eV) |
-3.285 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.858 | 3.858 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.911 | 3.911 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.038 eV |
| Vacuum level |
1.574 eV |
| VBM |
-2.038 eV |
| CBM |
-2.037 eV |
| Work function |
3.612 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.038 eV |
| Vacuum level |
1.574 eV |
| VBM |
-2.038 eV |
| CBM |
-2.037 eV |
| Work function |
3.612 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
65.767 |
38.118 |
0.000 |
| yy |
38.118 |
65.767 |
-0.000 |
| xy |
0.000 |
-0.000 |
13.825 |
| Phonon mode at Γ point (THz) |
| -0.024 |
| -0.024 |
| -0.004 |
| 1.243 |
| 1.243 |
| 4.111 |
| 5.313 |
| 7.260 |
| 7.260 |
| 7.443 |
| 7.443 |
| 9.129 |
| Property |
Value |
| from where |
c2db-1616 |
