I10Pr4
MatHub2d-1505-I10Pr4
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-53.598 |
| Free energy / atom (eV) |
-3.828 |
Lattice Parameters (basic)
| a, b, c (Å): | 8.545 | 4.273 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 8.749 | 4.339 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.004 eV |
| Vacuum level |
4.488 eV |
| VBM |
-0.031 eV |
| CBM |
0.029 eV |
| Work function |
4.492 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.004 eV |
| Vacuum level |
4.488 eV |
| VBM |
-0.031 eV |
| CBM |
0.029 eV |
| Work function |
4.492 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
79.605 |
-21.805 |
0.000 |
| yy |
-21.805 |
115.123 |
0.000 |
| xy |
0.000 |
0.000 |
18.624 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
JVASP-27887 |
