• Formula : BaPbO3
  • Space Group : Imma (74)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.007
    b = 8.476
    c = 6.063
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 84
  • Band gap = 0.1566 eV
    Direct Gap = 0.157 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A powder neutron diffraction determination of the structure of Ba Pb O3 at 4.2K,
    Materials Research Bulletin 11, 837 (1976)

Band structure with spin-orbit coupling