Mn2Se2
MatHub2d-1814-Mn2Se2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-16.268 |
| Free energy / atom (eV) |
-4.067 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.596 | 3.596 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.081 | 4.081 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.218 eV |
| Vacuum level |
1.713 eV |
| VBM |
-3.218 eV |
| CBM |
-3.217 eV |
| Work function |
4.931 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.218 eV |
| Vacuum level |
1.713 eV |
| VBM |
-3.218 eV |
| CBM |
-3.217 eV |
| Work function |
4.931 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
28.023 |
2.596 |
0.000 |
| yy |
2.596 |
28.023 |
0.000 |
| xy |
0.000 |
0.000 |
9.976 |
| Phonon mode at Γ point (THz) |
| -0.020 |
| -0.007 |
| -0.007 |
| 2.984 |
| 2.984 |
| 4.461 |
| 4.461 |
| 4.506 |
| 5.186 |
| 5.186 |
| 5.669 |
| 6.800 |
| Property |
Value |
| from where |
c2db-767 |
