• Formula : CaSn2F6
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.419
    b = 7.191
    c = 9.834
    α = 98.72
    β = 101.94
    γ = 92.65
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 160
  • Band gap = 3.5254 eV
    Direct Gap = 3.609 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and crystal structure of calcium trifluorostannate(II),
    Doklady Akad. Nauk 376, 635 (2001)

Band structure with spin-orbit coupling