As2Na2Zn2
MatHub2d-1726-As2Na2Zn2
| Property | Value |
|---|---|
| Space group | (129, 'P4/nmm') |
| Crystal system | square |
| Magnetic | No |
| Band gap (PBE) (eV) | 0.65 |
| Free energy (eV) | -15.083 |
| Free energy / atom (eV) | -2.514 |
| a, b, c (Å): | 4.121 | 4.121 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 4.110 | 4.110 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
As2Na2Zn2
As2Na2Zn2
| Property | Value |
|---|---|
| Band gap | 0.56 eV |
| E-fermi | -0.909 eV |
| VBM | -1.130 eV |
| CBM | -0.566 eV |
| Free energy (eV) | -15.117 |
| Free energy / atom (eV) | -2.519 |
As2Na2Zn2
| Property | Value |
|---|---|
| Band gap | 0.65 eV |
| E-fermi | -0.907 eV |
| Vacuum level | 1.218 eV |
| VBM | -1.213 eV |
| CBM | -0.565 eV |
| Work function | 2.125 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 72.315 | 5.374 | 0.000 |
| yy | 5.374 | 72.315 | 0.000 |
| xy | 0.000 | 0.000 | 8.729 |
| Phonon mode at Γ point (THz) |
|---|
| -0.039 |
| -0.039 |
| -0.034 |
| 2.151 |
| 2.151 |
| 3.791 |
| 3.791 |
| 3.935 |
| 3.935 |
| 4.018 |
| 4.045 |
| 4.409 |
| 4.796 |
| 4.796 |
| 5.140 |
| 5.621 |
| 5.621 |
| 6.959 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-8864 |