• Formula : IrCl3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.99
    b = 10.37
    c = 5.99
    α = 90.0
    β = 109.4
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 76
  • Band gap = 1.6895 eV
    Direct Gap = 1.690 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 23171

Band structure with spin-orbit coupling