• Formula : Ba2TaBiO6
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.0348
    b = 6.0348
    c = 6.0348
    α = 60.276
    β = 60.276
    γ = 60.276
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 84
  • Band gap = 0.178 eV
    Direct Gap = 0.395 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 153121

Band structure with spin-orbit coupling