• Formula : BaB6
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.268
    b = 4.268
    c = 4.268
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 28
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.010
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Etude de hexaborures et de la substition alcaline,
    Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences (1884 - 1965) 234, 2621 (1952)

Band structure with spin-orbit coupling