• Formula : ScPS4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.445
    b = 6.659
    c = 6.211
    α = 91.36
    β = 98.76
    γ = 86.22
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 1.8147 eV
    Direct Gap = 1.862 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 67559

Band structure with spin-orbit coupling