Na2O4Pd3
MatHub2d-1627-Na2O4Pd3
| Property |
Value |
| Space group |
(6, 'Pm') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-36.807 |
| Free energy / atom (eV) |
-4.090 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.482 | 3.083 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.473 | 3.750 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.779 eV |
| Vacuum level |
0.776 eV |
| VBM |
-2.780 eV |
| CBM |
-2.778 eV |
| Work function |
3.554 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.779 eV |
| Vacuum level |
0.776 eV |
| VBM |
-2.780 eV |
| CBM |
-2.778 eV |
| Work function |
3.554 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
48.991 |
6.255 |
0.000 |
| yy |
6.255 |
193.106 |
0.000 |
| xy |
0.000 |
0.000 |
6.511 |
| Phonon mode at Γ point (THz) |
| -0.224 |
| -0.067 |
| -0.053 |
| 0.691 |
| 1.242 |
| 2.031 |
| 2.450 |
| 2.624 |
| 3.728 |
| 3.907 |
| 4.677 |
| 4.780 |
| 4.997 |
| 5.493 |
| 6.285 |
| 7.598 |
| 9.428 |
| 9.566 |
| 9.791 |
| 10.145 |
| 11.811 |
| 11.820 |
| 12.572 |
| 16.993 |
| 18.012 |
| 20.215 |
| 24.773 |
| Property |
Value |
| from where |
JVASP-8942 |
