• Formula : BaO2
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.8016
    b = 3.8016
    c = 6.7786
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 22
  • Band gap = 2.1926 eV
    Direct Gap = 2.193 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Redetermination of the structure of barium peroxide by single-crystal X-ray diffraction,
    Acta Crystallographica Section C 49, 433 (1993)

Band structure with spin-orbit coupling