• Formula : Ba3Sc4
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.57
    b = 8.57
    c = 8.57
    α = 39.44
    β = 39.44
    γ = 39.44
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 74
  • Band gap = 0.0 eV
    Direct Gap = 0.017 eV
    Metallicity = 0.749
    Topological Z2 indices ν = (0;111)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 20621

Band structure with spin-orbit coupling