Fe2S2
MatHub2d-1773-Fe2S2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-21.063 |
| Free energy / atom (eV) |
-5.266 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.599 | 3.599 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.343 | 4.343 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.375 eV |
| Vacuum level |
1.502 eV |
| VBM |
-4.643 eV |
| CBM |
-3.082 eV |
| Work function |
5.877 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
1.56 eV |
| E-fermi |
-4.401 eV |
| VBM |
-4.616 eV |
| CBM |
-3.056 eV |
| Free energy (eV) |
-21.027 |
| Free energy / atom (eV) |
-5.257 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.375 eV |
| Vacuum level |
1.502 eV |
| VBM |
-4.643 eV |
| CBM |
-3.082 eV |
| Work function |
5.877 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
18.018 |
7.705 |
0.000 |
| yy |
7.705 |
18.018 |
0.000 |
| xy |
0.000 |
0.000 |
15.487 |
| Phonon mode at Γ point (THz) |
| -2.344 |
| -2.344 |
| -0.006 |
| -0.002 |
| -0.002 |
| 2.796 |
| 2.796 |
| 4.789 |
| 5.250 |
| 5.250 |
| 7.072 |
| 7.397 |
| Property |
Value |
| from where |
c2db-750 |
