Fe2I2Se2
MatHub2d-1468-Fe2I2Se2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-21.986 |
| Free energy / atom (eV) |
-3.664 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.689 | 4.942 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.718 | 5.168 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.950 eV |
| Vacuum level |
2.599 eV |
| VBM |
-2.950 eV |
| CBM |
-2.950 eV |
| Work function |
5.549 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.950 eV |
| Vacuum level |
2.599 eV |
| VBM |
-2.950 eV |
| CBM |
-2.950 eV |
| Work function |
5.549 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
36.794 |
3.096 |
0.000 |
| yy |
3.096 |
19.495 |
0.000 |
| xy |
0.000 |
0.000 |
14.926 |
| Phonon mode at Γ point (THz) |
| -3.771 |
| -3.732 |
| -0.009 |
| -0.001 |
| 0.002 |
| 1.357 |
| 1.370 |
| 1.841 |
| 1.949 |
| 1.981 |
| 2.100 |
| 2.710 |
| 2.728 |
| 3.124 |
| 3.164 |
| 3.876 |
| 4.073 |
| 4.569 |
| Property |
Value |
| from where |
c2db-130 |
