• Formula : Tl2Sn(AsS3)2
  • Space Group : P-3 (147)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.68
    b = 6.68
    c = 7.164
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 86
  • Band gap = 0.9286 eV
    Direct Gap = 0.958 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Erniggliite (Tl2SnAs2S6), a new mineral from Lengenbach, Binntal (Switzerland): description and crystal structure determination based on data from synchrotron radiation Locality: Lengenbach, Binntal, Switzerland,
    Schweizerische Mineralogische und Petrographische Mitteilungen 72, 293 (1992)

Band structure with spin-orbit coupling