• Formula : KCuCl3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.029
    b = 13.785
    c = 8.736
    α = 90.0
    β = 97.33
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 164
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.065
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of K Cu Cl3 and N H4 Cu Cl3,
    Journal of Chemical Physics 38, 2429 (1963)

Band structure with spin-orbit coupling