• Formula : KFe2S3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.0415
    b = 11.0298
    c = 5.41771
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 86
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.338
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of CsFe2S3 and RbFe2S3: Synthetic analogs of rasvumite KFe2S3 Locality: synthetic,
    Journal of Solid State Chemistry 177, 1867 (2004)

Band structure with spin-orbit coupling