• Formula : NiPS3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.812
    b = 10.07
    c = 6.632
    α = 90.0
    β = 106.98
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 66
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.203
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 646133

Band structure with spin-orbit coupling