As2Ce1Li2
MatHub2d-51-As2Ce1Li2
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | |
| Band gap (PBE) (eV) | 0.18 |
| Free energy (eV) | -21.052 |
| Free energy / atom (eV) | -4.210 |
| a, b, c (Å): | 4.218 | 4.218 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 4.343 | 4.343 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
As2Ce1Li2
As2Ce1Li2
| Property | Value |
|---|---|
| Band gap | 0.18 eV |
| E-fermi | -1.831 eV |
| Vacuum level | 1.784 eV |
| VBM | -1.923 eV |
| CBM | -1.739 eV |
| Work function | 3.616 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 57.877 | 7.504 | -0.000 |
| yy | 7.504 | 57.877 | 0.000 |
| xy | -0.000 | 0.000 | 25.186 |
| Phonon mode at Γ point (THz) |
|---|
| -0.018 |
| -0.006 |
| -0.006 |
| 2.787 |
| 2.787 |
| 3.509 |
| 3.580 |
| 3.580 |
| 4.998 |
| 8.014 |
| 8.052 |
| 9.320 |
| 9.320 |
| 9.343 |
| 9.343 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-9011 |