• Formula : LiCaAlF6
  • Space Group : P-31c (163)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.007
    b = 5.007
    c = 9.642
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 116
  • Band gap = 7.9393 eV
    Direct Gap = 7.963 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Atomic structure and spectral properties of LiCaAlF6:Cr3+ single crystals Locality: synthetic,
    Crystallography Reports 38, 446 (1993)

Band structure with spin-orbit coupling