• Formula : Li2CrCl4
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.446
    b = 10.162
    c = 10.172
    α = 90.0
    β = 90.0
    γ = 132.11
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.560
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, structure, ionic conductivity, and phase transformation of new double chloride spinel, Li2 Cr Cl4,
    Journal of Solid State Chemistry 75, 41 (1988)

Band structure with spin-orbit coupling