• Formula : MoH2Cl2O3
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 9.23
    b = 3.89
    c = 6.913
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 96
  • Band gap = 0.8466 eV
    Direct Gap = 0.889 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 25031

Band structure with spin-orbit coupling