Mn2Na2P2
MatHub2d-1810-Mn2Na2P2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-24.020 |
| Free energy / atom (eV) |
-4.003 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.682 | 3.682 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.197 | 4.197 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.523 eV |
| Vacuum level |
1.455 eV |
| VBM |
-0.524 eV |
| CBM |
-0.523 eV |
| Work function |
1.978 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.523 eV |
| Vacuum level |
1.455 eV |
| VBM |
-0.524 eV |
| CBM |
-0.523 eV |
| Work function |
1.978 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
29.290 |
5.025 |
0.000 |
| yy |
5.025 |
29.290 |
0.000 |
| xy |
0.000 |
0.000 |
10.994 |
| Phonon mode at Γ point (THz) |
| -0.565 |
| -0.565 |
| -0.078 |
| -0.032 |
| -0.032 |
| 2.987 |
| 2.987 |
| 3.138 |
| 3.138 |
| 3.701 |
| 4.392 |
| 4.392 |
| 4.523 |
| 4.748 |
| 4.748 |
| 5.203 |
| 5.363 |
| 6.160 |
| Property |
Value |
| from where |
JVASP-19517 |
