Cu2I6
MatHub2d-578-Cu2I6
| Property |
Value |
| Space group |
(189, 'P-62m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-13.035 |
| Free energy / atom (eV) |
-1.629 |
Lattice Parameters (basic)
| a, b, c (Å): | 7.319 | 7.319 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 7.311 | 7.311 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.985 eV |
| Vacuum level |
1.667 eV |
| VBM |
-3.986 eV |
| CBM |
-3.985 eV |
| Work function |
5.652 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.985 eV |
| Vacuum level |
1.667 eV |
| VBM |
-3.986 eV |
| CBM |
-3.985 eV |
| Work function |
5.652 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-13.617 |
1.105 |
-0.000 |
| yy |
1.105 |
-13.617 |
-0.000 |
| xy |
-0.000 |
-0.000 |
-7.361 |
| Phonon mode at Γ point (THz) |
| -0.702 |
| -0.041 |
| -0.041 |
| -0.018 |
| 0.480 |
| 0.521 |
| 0.521 |
| 1.511 |
| 1.511 |
| 1.652 |
| 1.652 |
| 1.850 |
| 1.850 |
| 1.903 |
| 1.903 |
| 2.096 |
| 2.096 |
| 2.156 |
| 2.435 |
| 2.552 |
| 2.552 |
| 3.666 |
| 3.798 |
| 4.010 |
| Property |
Value |
| from where |
c2db-1249 |
