Fe2Se4
MatHub2d-1472-Fe2Se4
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-25.499 |
| Free energy / atom (eV) |
-4.250 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.567 | 3.393 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.118 | 3.546 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.657 eV |
| Vacuum level |
1.809 eV |
| VBM |
-3.657 eV |
| CBM |
-3.657 eV |
| Work function |
5.466 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.657 eV |
| Vacuum level |
1.809 eV |
| VBM |
-3.657 eV |
| CBM |
-3.657 eV |
| Work function |
5.466 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
45.965 |
15.502 |
0.000 |
| yy |
15.502 |
45.855 |
-0.000 |
| xy |
0.000 |
-0.000 |
14.730 |
| Phonon mode at Γ point (THz) |
| -6.091 |
| -2.373 |
| -1.083 |
| -0.745 |
| -0.001 |
| 0.003 |
| 0.020 |
| 0.891 |
| 2.731 |
| 3.116 |
| 3.132 |
| 3.171 |
| 3.346 |
| 3.862 |
| 4.314 |
| 4.625 |
| 4.901 |
| 5.117 |
| Property |
Value |
| from where |
c2db-1852 |
