Cu2I6
MatHub2d-579-Cu2I6
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-13.509 |
| Free energy / atom (eV) |
-1.689 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.816 | 6.816 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.472 | 6.472 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.510 eV |
| Vacuum level |
2.127 eV |
| VBM |
-3.510 eV |
| CBM |
-3.510 eV |
| Work function |
5.637 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.510 eV |
| Vacuum level |
2.127 eV |
| VBM |
-3.510 eV |
| CBM |
-3.510 eV |
| Work function |
5.637 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
14.427 |
16.511 |
-0.000 |
| yy |
16.511 |
14.427 |
-0.000 |
| xy |
-0.000 |
-0.000 |
-1.042 |
| Phonon mode at Γ point (THz) |
| -0.026 |
| -0.026 |
| -0.016 |
| 0.935 |
| 0.935 |
| 1.287 |
| 1.287 |
| 1.397 |
| 1.480 |
| 1.610 |
| 1.610 |
| 1.957 |
| 2.245 |
| 2.245 |
| 2.499 |
| 2.499 |
| 2.771 |
| 2.795 |
| 3.090 |
| 3.539 |
| 3.603 |
| 3.603 |
| 3.614 |
| 3.614 |
| Property |
Value |
| from where |
c2db-1126 |
