Cr2F12Li4

MatHub3d-34414-Cr2F12Li4

Basic properties

Property Value
Space group (14, "'P2_1/c'")
Magnetic True
Magnetic moment (μB) 3.99
Band gap (PBE) (eV) 1.46
Total energy (eV) -92.277
Total energy / atom (eV) -5.126

Lattice Parameters(from the source)

a, b, c (Å): 4.590 4.580 9.990
α, β, γ(°): 90.0 117.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 4.650 4.660 10.120
α, β, γ(°): 90.0 117.0 90.0

Deformation Potential

n_type (eV): -1.339
p_type (eV): -0.168

Energy and volume

Cr2F12Li4
.
Property Value
Bulk-modulus 98.993 GPa

Density of States (DOS)







Electronic band structure (PBE)

Cr2F12Li4
  
Property Value
Band gap 1.46 eV
Band degeneracy(CBM) 0.00
Band degeneracy(VBM) 2.00

Data source

Property Value
Source icsd-10350-Cr2F12Li4