Fe2I6
MatHub2d-599-Fe2I6
| Property |
Value |
| Space group |
(189, 'P-62m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-21.430 |
| Free energy / atom (eV) |
-2.679 |
Lattice Parameters (basic)
| a, b, c (Å): | 7.284 | 7.284 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 7.303 | 7.303 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.808 eV |
| Vacuum level |
1.874 eV |
| VBM |
-4.020 eV |
| CBM |
-3.376 eV |
| Work function |
5.682 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.46 eV |
| E-fermi |
-3.549 eV |
| VBM |
-3.794 eV |
| CBM |
-3.332 eV |
| Free energy (eV) |
-22.310 |
| Free energy / atom (eV) |
-2.789 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.808 eV |
| Vacuum level |
1.874 eV |
| VBM |
-4.020 eV |
| CBM |
-3.376 eV |
| Work function |
5.682 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
13.903 |
1.913 |
-0.000 |
| yy |
1.913 |
13.903 |
0.000 |
| xy |
-0.000 |
0.000 |
5.995 |
| Phonon mode at Γ point (THz) |
| -1.686 |
| -0.675 |
| -0.025 |
| -0.025 |
| -0.003 |
| 0.598 |
| 0.598 |
| 1.140 |
| 1.140 |
| 1.215 |
| 1.215 |
| 1.485 |
| 1.903 |
| 1.903 |
| 1.930 |
| 1.930 |
| 2.459 |
| 2.614 |
| 2.661 |
| 2.661 |
| 2.715 |
| 2.818 |
| 3.061 |
| 3.061 |
| Property |
Value |
| from where |
c2db-1255 |
