• Formula : Li2CrF6
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.587
    b = 4.584
    c = 9.993
    α = 90.0
    β = 117.27
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 124
  • Band gap = 0.0 eV
    Direct Gap = 0.018 eV
    Metallicity = 0.019
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kenntnis von Li Cr F6,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 391, 113 (1972)

Band structure with spin-orbit coupling