Ag1Cl1O4

MatHub3d-212-Ag1Cl1O4

Basic properties

Property Value
Space group (216, "'F-43m'")
Magnetic False
Band gap (PBE) (eV) 2.55
Total energy (eV) -22.112
Total energy / atom (eV) -3.685

Lattice Parameters(conventional cell, from the source)

a, b, c (Å): 6.930 6.930 6.930
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(conventional cell, relaxed)

a, b, c (Å): 7.310 7.310 7.310
α, β, γ(°): 90.0 90.0 90.0

Deformation Potential

n_type (eV): -12.035
p_type (eV): -10.138

Energy and volume

Ag1Cl1O4
.
Property Value
Bulk-modulus 78.733 GPa

Density of States (DOS)







Electronic band structure (PBE)

Ag1Cl1O4
  
Property Value
Band gap 2.55 eV
Band degeneracy(CBM) 1.00
Band degeneracy(VBM) 4.00

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 1.10044
Eband_CBM -0.28679

Data source

Property Value
Source icsd-33568-Ag1Cl1O4