Fe1I2
MatHub2d-590-Fe1I2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-9.598 |
| Free energy / atom (eV) |
-3.199 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.872 | 3.872 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.013 | 4.013 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.467 eV |
| Vacuum level |
2.235 eV |
| VBM |
-3.705 eV |
| CBM |
-2.201 eV |
| Work function |
5.702 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
1.23 eV |
| E-fermi |
-3.100 eV |
| VBM |
-3.363 eV |
| CBM |
-2.137 eV |
| Free energy (eV) |
-9.846 |
| Free energy / atom (eV) |
-3.282 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.467 eV |
| Vacuum level |
2.235 eV |
| VBM |
-3.705 eV |
| CBM |
-2.201 eV |
| Work function |
5.702 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
24.276 |
10.460 |
-0.000 |
| yy |
10.460 |
24.276 |
-0.000 |
| xy |
-0.000 |
-0.000 |
6.908 |
| Phonon mode at Γ point (THz) |
| -3.550 |
| -3.550 |
| -3.038 |
| -1.229 |
| -1.229 |
| 0.004 |
| 0.006 |
| 0.006 |
| 2.744 |
| Property |
Value |
| from where |
c2db-998 |
