• Formula : Ba5Ta4O15
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.776
    b = 5.776
    c = 11.82
    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 = 0.3425 eV
    Direct Gap = 0.343 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A Refinement of the structure of barium tantalum oxide, Ba5 Ta4 O15,
    Acta Crystallographica B (24,1968-38,1982) 26, 102 (1970)

Band structure with spin-orbit coupling