• Formula : BaRuO3
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.7554
    b = 5.7554
    c = 21.621
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 132
  • Band gap = 0.0 eV
    Direct Gap = 0.014 eV
    Metallicity = 0.310
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, structure and physical properties of Ru ferrites: Ba M Ru5 O11 (M = Li and Cu) and Ba M'2 Ru4 O11 (M' = Mn, Fe and Co),
    Journal of Solid State Chemistry 179, 563 (2006)

Band structure with spin-orbit coupling