Ca1F8Li1U1

MatHub3d-24803-Ca1F8Li1U1

Basic properties

Property Value
Space group (82, "'I-4'")
Magnetic True
Magnetic moment (μB) 1.00
Band gap (PBE) (eV) 0.51
Total energy (eV) -68.070
Total energy / atom (eV) -6.188

Lattice Parameters(from the source)

a, b, c (Å): 5.240 5.240 11.030
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 6.660 6.660 6.660
α, β, γ(°): 133.0 133.0 69.0

Deformation Potential

n_type (eV): -1.303
p_type (eV): -1.210

Energy and volume

Ca1F8Li1U1
.
Property Value
Bulk-modulus 100.589 GPa

Density of States (DOS)







Electronic band structure (PBE)

Ca1F8Li1U1
  
Property Value
Band gap 0.51 eV
Band degeneracy(CBM) 3.00
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)

Data source

Property Value
Source icsd-10287-Ca1F8Li1U1