Ca2Mn2Si2
MatHub2d-1750-Ca2Mn2Si2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-29.327 |
| Free energy / atom (eV) |
-4.888 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.860 | 3.860 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.214 | 4.214 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.335 eV |
| Vacuum level |
1.910 eV |
| VBM |
-0.336 eV |
| CBM |
-0.334 eV |
| Work function |
2.246 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.335 eV |
| Vacuum level |
1.910 eV |
| VBM |
-0.336 eV |
| CBM |
-0.334 eV |
| Work function |
2.246 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
40.009 |
7.319 |
0.000 |
| yy |
7.319 |
40.009 |
0.000 |
| xy |
0.000 |
0.000 |
17.640 |
| Phonon mode at Γ point (THz) |
| -3.175 |
| -3.175 |
| -0.049 |
| -0.011 |
| -0.011 |
| 2.646 |
| 2.646 |
| 3.315 |
| 3.687 |
| 3.687 |
| 4.457 |
| 5.082 |
| 5.365 |
| 5.930 |
| 6.246 |
| 6.246 |
| 6.766 |
| 6.766 |
| Property |
Value |
| from where |
JVASP-6664 |
