• Formula : Mo3S3Br
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.503
    b = 6.503
    c = 6.503
    α = 94.43
    β = 94.43
    γ = 94.43
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 134
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.636
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Etude structurale d'un thiohalogenure supraconducteur derivant du Mo(II): Mo6 S6 Br2,
    Materials Research Bulletin 14, 1505 (1979)

Band structure with spin-orbit coupling