• Formula : CrS2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.46
    b = 5.787
    c = 10.699
    α = 95.54
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 26
  • Band gap = 0.0 eV
    Direct Gap = 0.051 eV
    Metallicity = 0.157
    Topological Z2 indices ν = (0;100)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 75420

Band structure with spin-orbit coupling

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