• Formula : CrPS4
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 10.871
    b = 7.254
    c = 6.14
    α = 90.0
    β = 91.88
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 86
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.359
    Topological Z2 indices ν = (0;100)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 937

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes