Cu1I2
MatHub2d-568-Cu1I2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-5.214 |
| Free energy / atom (eV) |
-1.738 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.840 | 3.840 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.797 | 3.797 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.244 eV |
| Vacuum level |
2.246 eV |
| VBM |
-3.244 eV |
| CBM |
-3.243 eV |
| Work function |
5.490 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.244 eV |
| Vacuum level |
2.246 eV |
| VBM |
-3.244 eV |
| CBM |
-3.243 eV |
| Work function |
5.490 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
25.458 |
19.115 |
0.000 |
| yy |
19.115 |
25.458 |
0.000 |
| xy |
0.000 |
0.000 |
3.172 |
| Phonon mode at Γ point (THz) |
| -1.379 |
| -1.379 |
| -1.200 |
| -1.200 |
| -0.030 |
| 0.046 |
| 0.046 |
| 2.658 |
| 3.047 |
| Property |
Value |
| from where |
c2db-995 |
