Fe2I6
MatHub2d-598-Fe2I6
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-22.398 |
| Free energy / atom (eV) |
-2.800 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.827 | 6.827 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 7.185 | 7.185 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.037 eV |
| Vacuum level |
2.034 eV |
| VBM |
-4.283 eV |
| CBM |
-3.338 eV |
| Work function |
6.071 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.69 eV |
| E-fermi |
-3.728 eV |
| VBM |
-3.975 eV |
| CBM |
-3.282 eV |
| Free energy (eV) |
-23.285 |
| Free energy / atom (eV) |
-2.911 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.037 eV |
| Vacuum level |
2.034 eV |
| VBM |
-4.283 eV |
| CBM |
-3.338 eV |
| Work function |
6.071 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
18.452 |
4.209 |
0.000 |
| yy |
4.209 |
18.452 |
-0.000 |
| xy |
0.000 |
-0.000 |
7.122 |
| Phonon mode at Γ point (THz) |
| -0.005 |
| -0.002 |
| -0.002 |
| 1.494 |
| 1.494 |
| 1.531 |
| 1.694 |
| 1.694 |
| 1.811 |
| 1.811 |
| 1.970 |
| 2.152 |
| 2.152 |
| 2.273 |
| 2.313 |
| 2.313 |
| 2.642 |
| 2.715 |
| 3.785 |
| 3.841 |
| 3.841 |
| 3.848 |
| 3.848 |
| 4.503 |
| Property |
Value |
| from where |
c2db-1131 |
