Ag1Cl1

MatHub3d-210-Ag1Cl1

Basic properties

Property Value
Space group (123, "'P4/mmm'")
Magnetic False
Band gap (PBE) (eV) 1.32
Total energy (eV) -3.764
Total energy / atom (eV) -1.882

Lattice Parameters(conventional cell, from the source)

a, b, c (Å): 4.250 4.250 3.960
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(conventional cell, relaxed)

a, b, c (Å): 3.430 3.430 3.420
α, β, γ(°): 90.0 90.0 90.0

Deformation Potential

n_type (eV): -5.088
p_type (eV): -4.035

Energy and volume

Ag1Cl1
.
Property Value
Bulk-modulus 43.430 GPa

Density of States (DOS)







Electronic band structure (PBE)

Ag1Cl1
  
Property Value
Band gap 1.32 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 -7.01656
Eband_CBM -0.22463

Data source

Property Value
Source icsd-31108-Ag1Cl1