Br2O2Pu2
MatHub2d-1745-Br2O2Pu2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-56.142 |
| Free energy / atom (eV) |
-9.357 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.901 | 3.901 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.919 | 3.919 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.327 eV |
| Vacuum level |
3.388 eV |
| VBM |
-1.328 eV |
| CBM |
-1.327 eV |
| Work function |
4.716 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.327 eV |
| Vacuum level |
3.388 eV |
| VBM |
-1.328 eV |
| CBM |
-1.327 eV |
| Work function |
4.716 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
76.284 |
219.586 |
-0.000 |
| yy |
219.586 |
76.284 |
-0.000 |
| xy |
-0.000 |
-0.000 |
125.361 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
JVASP-19545 |
