Au1Mg3
MatHub2d-70-Au1Mg3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-5.240 |
| Free energy / atom (eV) |
-1.310 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.548 | 4.548 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.536 | 4.536 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.944 eV |
| Vacuum level |
1.112 eV |
| VBM |
-1.947 eV |
| CBM |
-1.943 eV |
| Work function |
3.057 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.944 eV |
| Vacuum level |
1.112 eV |
| VBM |
-1.947 eV |
| CBM |
-1.943 eV |
| Work function |
3.057 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
28.599 |
23.361 |
-0.000 |
| yy |
23.361 |
28.599 |
0.000 |
| xy |
-0.000 |
0.000 |
2.619 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.001 |
| -0.001 |
| 1.772 |
| 3.832 |
| 3.832 |
| 4.058 |
| 4.058 |
| 5.086 |
| 5.164 |
| 9.306 |
| 9.306 |
| Property |
Value |
| from where |
JVASP-13556 |
