Ag1F3Zn1

MatHub3d-247-Ag1F3Zn1

Basic properties

Property Value
Space group (221, "'Pm-3m'")
Magnetic False
Band gap (PBE) (eV) 2.99
Total energy (eV) -16.884
Total energy / atom (eV) -3.377

Lattice Parameters(conventional cell, from the source)

a, b, c (Å): 3.890 3.890 3.890
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(conventional cell, relaxed)

a, b, c (Å): 3.960 3.960 3.960
α, β, γ(°): 90.0 90.0 90.0

Deformation Potential

n_type (eV): -6.420
p_type (eV): -6.477

Energy and volume

Ag1F3Zn1
.
Property Value
Bulk-modulus 82.006 GPa

Density of States (DOS)







Electronic band structure (PBE)

Ag1F3Zn1
  
Property Value
Band gap 2.99 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 -3.19538
Eband_CBM -1.75958

Data source

Property Value
Source icsd-28950-Ag1F3Zn1