Ag1F12Ta2

MatHub3d-261-Ag1F12Ta2

Basic properties

Property Value
Space group (2, "'P-1'")
Magnetic True
Magnetic moment (μB) 1.00
Band gap (PBE) (eV) 2.45
Total energy (eV) -85.751
Total energy / atom (eV) -5.717

Lattice Parameters(conventional cell, from the source)

a, b, c (Å): 5.200 5.510 9.040
α, β, γ(°): 76.0 88.0 63.0

Lattice Parameters(conventional cell, relaxed)

a, b, c (Å): 5.440 5.680 9.370
α, β, γ(°): 76.0 88.5 62.8

Deformation Potential

n_type (eV): -2.328
p_type (eV): 3.100

Energy and volume

Ag1F12Ta2
.
Property Value
Bulk-modulus 107.176 GPa

Density of States (DOS)







Electronic band structure (PBE)

Ag1F12Ta2
  
Property Value
Band gap 2.45 eV
Band degeneracy(CBM) 0.50
Band degeneracy(VBM) 0.50

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-62543-Ag1F12Ta2