• Formula : CrI2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 7.545
    b = 3.929
    c = 7.505
    α = 90.0
    β = 115.52
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 28
  • Band gap = 0.0 eV
    Direct Gap = 0.052 eV
    Metallicity = 0.341
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 23892

Band structure with spin-orbit coupling

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