Ba4O1Sb2
MatHub2d-1730-Ba4O1Sb2
| Property |
Value |
| Space group |
(99, 'P4mm') |
| Crystal system |
square |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-26.294 |
| Free energy / atom (eV) |
-3.756 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.235 | 5.235 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.406 | 5.406 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.678 eV |
| Vacuum level |
1.641 eV |
| VBM |
-0.678 eV |
| CBM |
-0.676 eV |
| Work function |
2.319 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.678 eV |
| Vacuum level |
1.641 eV |
| VBM |
-0.678 eV |
| CBM |
-0.676 eV |
| Work function |
2.319 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
25.709 |
10.147 |
0.000 |
| yy |
10.147 |
25.709 |
0.000 |
| xy |
0.000 |
0.000 |
10.996 |
| Phonon mode at Γ point (THz) |
| -0.553 |
| -0.553 |
| -0.012 |
| -0.012 |
| -0.001 |
| 0.986 |
| 0.986 |
| 1.473 |
| 1.473 |
| 1.473 |
| 1.596 |
| 2.131 |
| 2.155 |
| 2.155 |
| 2.966 |
| 3.613 |
| 3.613 |
| 4.388 |
| 5.311 |
| 5.311 |
| 10.582 |
| Property |
Value |
| from where |
JVASP-9068 |
