Fe1O2
MatHub2d-591-Fe1O2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-17.641 |
| Free energy / atom (eV) |
-5.880 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.810 | 2.810 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.827 | 2.827 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.914 eV |
| Vacuum level |
1.566 eV |
| VBM |
-5.919 eV |
| CBM |
-5.908 eV |
| Work function |
7.480 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.914 eV |
| Vacuum level |
1.566 eV |
| VBM |
-5.919 eV |
| CBM |
-5.908 eV |
| Work function |
7.480 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
120.422 |
52.847 |
-0.000 |
| yy |
52.847 |
120.422 |
0.000 |
| xy |
-0.000 |
0.000 |
33.787 |
| Phonon mode at Γ point (THz) |
| -0.026 |
| -0.026 |
| -0.002 |
| 10.724 |
| 10.724 |
| 11.359 |
| 11.359 |
| 13.398 |
| 15.690 |
| Property |
Value |
| from where |
c2db-481 |
