• Formula : Ba5Ta4O15
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.79
    b = 5.79
    c = 11.75
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 0.8298 eV
    Direct Gap = 0.831 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparation and structure of Ba5 Ta4 O15 and related compounds,
    Acta Crystallographica (1,1948-23,1967) 14, 647 (1961)

Band structure with spin-orbit coupling