Al2Fe1S4
MatHub2d-34-Al2Fe1S4
| Property |
Value |
| Space group |
(156, 'P3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-34.872 |
| Free energy / atom (eV) |
-4.982 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.574 | 3.574 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.642 | 3.642 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.559 eV |
| Vacuum level |
6.193 eV |
| VBM |
-0.559 eV |
| CBM |
-0.555 eV |
| Work function |
6.752 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.559 eV |
| Vacuum level |
6.193 eV |
| VBM |
-0.559 eV |
| CBM |
-0.555 eV |
| Work function |
6.752 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
110.039 |
40.283 |
-0.000 |
| yy |
40.283 |
110.039 |
0.000 |
| xy |
-0.000 |
0.000 |
34.878 |
| Phonon mode at Γ point (THz) |
| -0.005 |
| -0.005 |
| -0.002 |
| 1.353 |
| 1.353 |
| 1.840 |
| 2.228 |
| 2.228 |
| 5.336 |
| 5.336 |
| 5.564 |
| 6.579 |
| 7.119 |
| 7.119 |
| 9.488 |
| 9.488 |
| 9.599 |
| 11.159 |
| 11.159 |
| 11.773 |
| 14.539 |
| Property |
Value |
| from where |
JVASP-27851 |
