• Formula : ScBiO3
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 9.8906
    b = 5.8222
    c = 10.0467
    α = 90.0
    β = 108.303
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 176
  • Band gap = 2.1205 eV
    Direct Gap = 2.349 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Bi Sc O3: Centrosymmetric Bi Mn O3-type oxide,
    Journal of the American Chemical Society 128, 706 (2006)

Band structure with spin-orbit coupling