Mn2Se2
MatHub2d-829-Mn2Se2
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 1.26 |
| Free energy (eV) | -22.976 |
| Free energy / atom (eV) | -5.744 |
| a, b, c (Å): | 3.816 | 3.816 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 4.350 | 4.350 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Mn2Se2
Mn2Se2
| Property | Value |
|---|---|
| Band gap | 1.20 eV |
| E-fermi | -2.891 eV |
| VBM | -3.233 eV |
| CBM | -2.032 eV |
| Free energy (eV) | -23.042 |
| Free energy / atom (eV) | -5.761 |
Mn2Se2
| Property | Value |
|---|---|
| Band gap | 1.26 eV |
| E-fermi | -2.900 eV |
| Vacuum level | 2.003 eV |
| VBM | -3.282 eV |
| CBM | -2.025 eV |
| Work function | 4.903 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 38.994 | 27.666 | -0.000 |
| yy | 27.666 | 38.994 | 0.000 |
| xy | -0.000 | 0.000 | 5.664 |
| Phonon mode at Γ point (THz) |
|---|
| -0.080 |
| -0.080 |
| -0.053 |
| -0.006 |
| -0.006 |
| 0.505 |
| 3.519 |
| 3.570 |
| 4.903 |
| 4.903 |
| 4.909 |
| 4.909 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1649 |