Fe2Te2
MatHub2d-1775-Fe2Te2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-17.789 |
| Free energy / atom (eV) |
-4.447 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.620 | 3.620 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.395 | 4.395 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.165 eV |
| Vacuum level |
1.277 eV |
| VBM |
-3.405 eV |
| CBM |
-2.904 eV |
| Work function |
4.442 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.32 eV |
| E-fermi |
-3.067 eV |
| VBM |
-3.223 eV |
| CBM |
-2.903 eV |
| Free energy (eV) |
-17.993 |
| Free energy / atom (eV) |
-4.498 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.165 eV |
| Vacuum level |
1.277 eV |
| VBM |
-3.405 eV |
| CBM |
-2.904 eV |
| Work function |
4.442 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
20.232 |
6.087 |
0.000 |
| yy |
6.087 |
20.232 |
0.000 |
| xy |
0.000 |
0.000 |
11.952 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.003 |
| -0.003 |
| 1.865 |
| 1.865 |
| 2.814 |
| 2.876 |
| 2.876 |
| 3.712 |
| 3.712 |
| 4.249 |
| 4.980 |
| Property |
Value |
| from where |
c2db-752 |
