Ag1F4Li1

MatHub3d-249-Ag1F4Li1

Basic properties

Property Value
Space group (12, "'C2/m'")
Magnetic False
Band gap (PBE) (eV) 1.63
Total energy (eV) -20.227
Total energy / atom (eV) -3.371

Lattice Parameters(conventional cell, from the source)

a, b, c (Å): 6.890 6.470 3.580
α, β, γ(°): 90.0 99.0 90.0

Lattice Parameters(conventional cell, relaxed)

a, b, c (Å): 6.820 6.420 3.520
α, β, γ(°): 90.0 98.7 90.0

Deformation Potential

n_type (eV): -2.162
p_type (eV): 0.968

Energy and volume

Ag1F4Li1
.
Property Value
Bulk-modulus 76.237 GPa

Density of States (DOS)







Electronic band structure (PBE)

Ag1F4Li1
  
Property Value
Band gap 1.63 eV
Band degeneracy(CBM) 1.00
Band degeneracy(VBM) 2.00

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 2.87551
Eband_CBM -1.76021

Data source

Property Value
Source mp-867712-Ag1F4Li1