• Formula : MoCl3O
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.732
    b = 13.34
    c = 6.029
    α = 90.0
    β = 93.79
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 164
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.067
    Topological Z2 indices ν = (0;010)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal and molecular structure of molybdenum(V) oxide trichloride,
    Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971) 1970, 22 (1970)

Band structure with spin-orbit coupling