• Formula : SnH8(NCl3)2
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.064
    b = 10.064
    c = 10.064
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 17
    Total number of electrons per primitive cell = 74
  • Band gap = 2.5738 eV
    Direct Gap = 2.574 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Panichiite, natural ammonium hexachlorostannate(IV), (NH4)2SnCl6, from La Fossa crater, Vulcano, Aeolian Islands, Italy Locality: La Fossa crater, Vulcano, Aeolian Islands, Italy,
    The Canadian Mineralogist 47, 367 (2009)

Band structure with spin-orbit coupling