• Formula : MoBr3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.595
    b = 11.423
    c = 6.06
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 70
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.463
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Verfeinerung der Mo Br3-Struktur,
    Journal of Solid State Chemistry 4, 410 (1972)

Band structure with spin-orbit coupling