Cu1S2
MatHub2d-573-Cu1S2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-10.203 |
| Free energy / atom (eV) |
-3.401 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.725 | 3.725 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.753 | 3.753 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.085 eV |
| Vacuum level |
1.371 eV |
| VBM |
-3.087 eV |
| CBM |
-3.083 eV |
| Work function |
4.456 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.085 eV |
| Vacuum level |
1.371 eV |
| VBM |
-3.087 eV |
| CBM |
-3.083 eV |
| Work function |
4.456 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
43.725 |
24.157 |
-0.000 |
| yy |
24.157 |
43.725 |
0.000 |
| xy |
-0.000 |
0.000 |
9.784 |
| Phonon mode at Γ point (THz) |
| -0.717 |
| -0.717 |
| -0.077 |
| -0.077 |
| -0.002 |
| 2.868 |
| 2.868 |
| 3.690 |
| 14.776 |
| Property |
Value |
| from where |
c2db-476 |
