Cu1I2
MatHub2d-567-Cu1I2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-5.591 |
| Free energy / atom (eV) |
-1.864 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.941 | 3.941 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.932 | 3.932 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.598 eV |
| Vacuum level |
2.465 eV |
| VBM |
-3.599 eV |
| CBM |
-3.598 eV |
| Work function |
6.063 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.598 eV |
| Vacuum level |
2.465 eV |
| VBM |
-3.599 eV |
| CBM |
-3.598 eV |
| Work function |
6.063 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
4.174 |
37.587 |
-0.000 |
| yy |
37.587 |
4.174 |
0.000 |
| xy |
-0.000 |
0.000 |
-16.707 |
| Phonon mode at Γ point (THz) |
| -0.028 |
| -0.028 |
| -0.009 |
| 0.701 |
| 0.701 |
| 3.184 |
| 3.399 |
| 3.399 |
| 3.490 |
| Property |
Value |
| from where |
c2db-870 |
