• Formula : MoPCl9
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.943
    b = 9.464
    c = 6.93
    α = 95.97
    β = 95.75
    γ = 100.92
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 164
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.367
    Topological Z2 indices ν = (0;010)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    On tetrachlorophosphonium chlorometallates of rhenium and molybdenum: Syntheses, crystal structures and magnetism of (P Cl4)2 (Re2 Cl10) and (P Cl4)3 (Re Cl6)2 and the magnetic properties of (P Cl4)2 (Mo2 Cl10),
    Zeitschrift fuer Anorganische und Allgemeine Chemie 625, 975 (1999)

Band structure with spin-orbit coupling