Ag1F3Li2
MatHub3d-256-Ag1F3Li2
| Property | Value |
|---|---|
| Space group | (164, "'P-3m1'") |
| Magnetic | FALSE |
| Band gap (PBE) (eV) | 3.08 |
| Total energy (eV) | -24.280 |
| Total energy / atom (eV) | -4.047 |
| a, b, c (Å): | 2.990 | 2.990 | 8.220 |
| α, β, γ(°): | 90.0 | 90.0 | 120.0 |
| a, b, c (Å): | 2.990 | 2.990 | 8.040 | ||
| α, β, γ(°): | 90.0 | 90.0 | 120.0 |
| n_type (eV): | -1.671 |
| p_type (eV): | 0.608 |
Ag1F3Li2
| LDAUL | 2 -1 -1 | LDAUU | 5.8 0 0 | LDAUJ | 0 0 0 |
| Property | Value |
|---|---|
| Band gap | 3.08 eV |
| Band degeneracy(CBM) | 1.00 |
| Band degeneracy(VBM) | 3.00 |
n-type Seebeck coefficient (700K)
p-type Seebeck coefficient (700K)
n-type conductivity (700K)
p-type conductivity (700K)
n-type power factor (700K)
p-type power factor (700K)
| Eband_VBM | -9.12512 |
| Eband_CBM | -2.97133 |
| Property | Value |
|---|---|
| Source | mp-754466-Ag1F3Li2 |