Al2Mg1Se4
MatHub2d-37-Al2Mg1Se4
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.21 |
| Free energy (eV) | -29.730 |
| Free energy / atom (eV) | -4.247 |
| a, b, c (Å): | 3.900 | 3.900 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.919 | 3.919 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Al2Mg1Se4
Al2Mg1Se4
| Property | Value |
|---|---|
| Band gap | 1.08 eV |
| E-fermi | -1.113 eV |
| VBM | -1.402 eV |
| CBM | -0.323 eV |
| Free energy (eV) | -29.802 |
| Free energy / atom (eV) | -4.257 |
Al2Mg1Se4
| Property | Value |
|---|---|
| Band gap | 1.21 eV |
| E-fermi | -1.286 eV |
| Vacuum level | 3.402 eV |
| VBM | -1.537 eV |
| CBM | -0.322 eV |
| Work function | 4.689 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 105.948 | 37.802 | -0.000 |
| yy | 37.802 | 105.948 | 0.000 |
| xy | -0.000 | 0.000 | 34.073 |
| Phonon mode at Γ point (THz) |
|---|
| -0.002 |
| -0.002 |
| -0.002 |
| 1.017 |
| 1.017 |
| 1.429 |
| 1.429 |
| 2.446 |
| 3.040 |
| 3.040 |
| 4.964 |
| 5.910 |
| 7.299 |
| 7.299 |
| 7.976 |
| 7.976 |
| 7.998 |
| 7.998 |
| 9.140 |
| 13.643 |
| 13.727 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-7051 |