Ag1F3Li2

MatHub3d-245-Ag1F3Li2

Basic properties

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

Lattice Parameters(conventional cell, from the source)

a, b, c (Å): 2.990 2.990 8.220
α, β, γ(°): 90.0 90.0 120.0

Lattice Parameters(conventional cell, relaxed)

a, b, c (Å): 2.990 2.990 8.040
α, β, γ(°): 90.0 90.0 120.0

Deformation Potential

n_type (eV): -1.671
p_type (eV): 0.608

Energy and volume

Ag1F3Li2
.
Property Value
Bulk-modulus 68.602 GPa

Density of States (DOS)







Electronic band structure (PBE)

Ag1F3Li2
  
Property Value
Band gap 3.08 eV
Band degeneracy(CBM) 1.00
Band degeneracy(VBM) 3.00

Electric transport properties

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)

Bonding information







Eband_VBM -9.12512
Eband_CBM -2.97133

Data source

Property Value
Source mp-754466-Ag1F3Li2