• Formula : BaSiO3
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.3002
    b = 5.3002
    c = 19.2351
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 96
  • Band gap = 3.4421 eV
    Direct Gap = 3.543 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Rhombohedral (9R) and hexagonal (6H) perovskites in barium silicates under high pressure Sample: P = 27.9 GPa,
    American Mineralogist 92, 648 (2007)

Band structure with spin-orbit coupling