• Formula : MoSeCl7O
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.527
    b = 8.128
    c = 9.569
    α = 92.55
    β = 111.63
    γ = 107.39
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 150
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.133
    Topological Z2 indices ν = (1;100)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 410101

Band structure with spin-orbit coupling