• Formula : MoCl3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.115
    b = 9.814
    c = 11.906
    α = 90.0
    β = 91.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 140
  • Band gap = 0.0 eV
    Direct Gap = 0.047 eV
    Metallicity = 0.055
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 26109

Band structure with spin-orbit coupling