• Formula : MoCl4O
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.205
    b = 6.943
    c = 7.249
    α = 104.13
    β = 107.53
    γ = 90.81
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 1.29 eV
    Direct Gap = 1.363 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal and molecular structure of molybdenum tetrachloride oxide by neutron and X-Ray diffraction,
    Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-) 1980, 2006 (1980)

Band structure with spin-orbit coupling