Ag1F11Pd1Zr2

MatHub3d-259-Ag1F11Pd1Zr2

Basic properties

Property Value
Space group (12, "'C2/m'")
Magnetic True
Magnetic moment (μB) 2.02
Band gap (PBE) (eV) 2.76
Total energy (eV) -85.589
Total energy / atom (eV) -5.706

Lattice Parameters(conventional cell, from the source)

a, b, c (Å): 9.350 6.990 7.800
α, β, γ(°): 90.0 116.0 90.0

Lattice Parameters(conventional cell, relaxed)

a, b, c (Å): 9.490 7.040 7.920
α, β, γ(°): 90.0 115.8 90.0

Deformation Potential

n_type (eV): 0.416
p_type (eV): 2.194

Energy and volume

Ag1F11Pd1Zr2
.
Property Value
Bulk-modulus 98.282 GPa

Density of States (DOS)







Electronic band structure (PBE)

Ag1F11Pd1Zr2
  
Property Value
Band gap 2.76 eV
Band degeneracy(CBM) 1.00
Band degeneracy(VBM) 1.00

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)

Data source

Property Value
Source icsd-65181-Ag1F11Pd1Zr2