Fe2O6
MatHub2d-1469-Fe2O6
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-46.129 |
| Free energy / atom (eV) |
-5.766 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.669 | 2.811 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.923 | 3.119 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.401 eV |
| Vacuum level |
2.509 eV |
| VBM |
-4.402 eV |
| CBM |
-4.401 eV |
| Work function |
6.911 eV |
| Direct gap |
Yes |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.401 eV |
| Vacuum level |
2.509 eV |
| VBM |
-4.402 eV |
| CBM |
-4.401 eV |
| Work function |
6.911 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
54.806 |
6.335 |
0.000 |
| yy |
6.335 |
141.346 |
0.000 |
| xy |
0.000 |
0.000 |
20.396 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1735 |
