Fe1I2
MatHub2d-589-Fe1I2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-9.374 |
| Free energy / atom (eV) |
-3.125 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.990 | 3.990 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.093 | 4.093 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.333 eV |
| Vacuum level |
1.899 eV |
| VBM |
-3.333 eV |
| CBM |
-3.330 eV |
| Work function |
5.232 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.333 eV |
| Vacuum level |
1.899 eV |
| VBM |
-3.333 eV |
| CBM |
-3.330 eV |
| Work function |
5.232 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
29.019 |
12.758 |
-0.000 |
| yy |
12.758 |
29.019 |
0.000 |
| xy |
-0.000 |
0.000 |
8.131 |
| Phonon mode at Γ point (THz) |
| -0.007 |
| -0.007 |
| -0.003 |
| 1.339 |
| 1.339 |
| 1.706 |
| 2.346 |
| 3.277 |
| 3.277 |
| Property |
Value |
| from where |
JVASP-27782 |
