• Formula : TaBO4
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.213
    b = 6.213
    c = 5.486
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 3.5135 eV
    Direct Gap = 3.581 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    About the interaction of Ta2 O5 with B2 O3 and the structure of Ta B O4,
    Doklady Akademii Nauk SSSR 90, 781 (1953)

Band structure with spin-orbit coupling