• Formula : Cs2Ni3S4
  • Space Group : Fmmm (69)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 10.038
    b = 14.552
    c = 5.934
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 72
  • Band gap = 0.3986 eV
    Direct Gap = 0.478 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 627055

Band structure with spin-orbit coupling