• Formula : KFeS2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.028
    b = 11.201
    c = 5.388
    α = 90.0
    β = 113.3
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 58
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.278
    Topological Z2 indices ν = (1;101)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The antiferromagnetic structures of K Fe S~2~, Rb Fe S~2~, K Fe Se~2~, and Rb Fe Se~2~ and the correlation between magnetic moments and crystal field calculations,
    Journal of Solid State Chemistry 70, 262 (1987)

Band structure with spin-orbit coupling