• Formula : MoCl5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.716
    b = 9.048
    c = 6.074
    α = 89.19
    β = 118.17
    γ = 108.85
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 98
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.377
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Three New Polymorphic Forms of Molybdenum Pentachloride,
    Acta Crystallographica Section B 53, 895 (1997)

Band structure with spin-orbit coupling