• Formula : CaAl(OF2)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.94
    b = 6.81
    c = 6.978
    α = 101.12
    β = 94.86
    γ = 110.07
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 106
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.405
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of gearksutite, CaAlF4(OH).H2O,
    American Mineralogist 85, 231 (2000)

Band structure with spin-orbit coupling