• Formula : Ba5Sb4
  • Space Group : Cmce (64)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 17.749
    b = 9.021
    c = 9.059
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 140
  • Band gap = 0.2358 eV
    Direct Gap = 0.564 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Pentabarium tetraantimonide, \b-Ba~5~Sb~4~: a more symmetrical arrangement for the Ba~5~Sb~4~ compound,
    Acta Crystallographica Section C 55, 1044 (1999)

Band structure with spin-orbit coupling