Mn2S2
MatHub2d-1813-Mn2S2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-25.180 |
| Free energy / atom (eV) |
-6.295 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.536 | 3.536 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.474 | 4.474 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.946 eV |
| Vacuum level |
1.311 eV |
| VBM |
-4.335 eV |
| CBM |
-2.595 eV |
| Work function |
5.257 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
1.74 eV |
| E-fermi |
-4.037 eV |
| VBM |
-4.343 eV |
| CBM |
-2.604 eV |
| Free energy (eV) |
-25.210 |
| Free energy / atom (eV) |
-6.302 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.946 eV |
| Vacuum level |
1.311 eV |
| VBM |
-4.335 eV |
| CBM |
-2.595 eV |
| Work function |
5.257 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
14.226 |
16.052 |
0.000 |
| yy |
16.052 |
14.226 |
0.000 |
| xy |
0.000 |
0.000 |
18.993 |
| Phonon mode at Γ point (THz) |
| -3.777 |
| -3.777 |
| -0.032 |
| -0.032 |
| -0.024 |
| 2.058 |
| 2.058 |
| 4.033 |
| 5.326 |
| 5.326 |
| 6.295 |
| 7.171 |
| Property |
Value |
| from where |
c2db-765 |
