• Formula : KHfCuS3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.717
    b = 14.011
    c = 9.766
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 0.8118 eV
    Direct Gap = 0.821 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of kalium copper trithiohafnate(IV), KCuHfS~3~,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 213, 693 (1998)

Band structure with spin-orbit coupling