Mn2Se6
MatHub2d-1614-Mn2Se6
| Property |
Value |
| Space group |
(4, 'P2_1') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-36.400 |
| Free energy / atom (eV) |
-4.550 |
Lattice Parameters (basic)
| a, b, c (Å): | 7.120 | 3.649 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.560 | 3.875 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.110 eV |
| Vacuum level |
2.356 eV |
| VBM |
-3.112 eV |
| CBM |
-3.110 eV |
| Work function |
5.466 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.110 eV |
| Vacuum level |
2.356 eV |
| VBM |
-3.112 eV |
| CBM |
-3.110 eV |
| Work function |
5.466 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
88.271 |
-10.659 |
0.000 |
| yy |
-10.659 |
125.463 |
0.000 |
| xy |
0.000 |
0.000 |
41.990 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1750 |
