• Formula : Sn2ClF3
  • Space Group : P2_12_12_1 (19)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.88
    b = 7.88
    c = 7.88
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 224
  • Band gap = 3.5136 eV
    Direct Gap = 3.539 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structures of tritin(II) bromide pentafluoride and ditin(II) chloride trifluoride,
    Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-) 1977, 865 (1977)

Band structure with spin-orbit coupling