• Formula : K2Ni3S4
  • Space Group : Fddd (70)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.723
    b = 10.04
    c = 26.05899
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 144
  • Band gap = 0.7316 eV
    Direct Gap = 0.855 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural and electronic properties of K2 Ni3 S4, a pseudo-two dimensional compound with a honeycomb-like arrangement,
    Journal of Alloys Compd. 235, 135 (1996)

Band structure with spin-orbit coupling