• Formula : TlFe2S3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.083
    b = 10.754
    c = 5.412
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 94
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.351
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of picotpaulite, TlFe2S3, from Allchar, FYR Macedonia Locality: Allchar, FYR Macedonia,
    Acta Chimica Slovenica 55, 801 (2008)

Band structure with spin-orbit coupling