Fe2Se2
MatHub2d-1774-Fe2Se2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-19.601 |
| Free energy / atom (eV) |
-4.900 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.717 | 3.717 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.221 | 4.221 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.194 eV |
| Vacuum level |
1.377 eV |
| VBM |
-4.443 eV |
| CBM |
-3.436 eV |
| Work function |
5.571 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.92 eV |
| E-fermi |
-4.122 eV |
| VBM |
-4.365 eV |
| CBM |
-3.440 eV |
| Free energy (eV) |
-19.652 |
| Free energy / atom (eV) |
-4.913 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.194 eV |
| Vacuum level |
1.377 eV |
| VBM |
-4.443 eV |
| CBM |
-3.436 eV |
| Work function |
5.571 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
24.450 |
12.548 |
0.000 |
| yy |
12.548 |
24.450 |
0.000 |
| xy |
0.000 |
0.000 |
18.316 |
| Phonon mode at Γ point (THz) |
| -0.014 |
| -0.014 |
| -0.005 |
| 2.173 |
| 2.173 |
| 3.863 |
| 3.863 |
| 4.028 |
| 4.028 |
| 4.125 |
| 4.561 |
| 5.859 |
| Property |
Value |
| from where |
c2db-751 |
