• Formula : SrO2
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.55
    b = 3.55
    c = 6.55
    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 = 2.2477 eV
    Direct Gap = 2.248 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Structure of Strontium and Barium Peroxides, Sr O~2~ and Ba O~2~,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 92, 344 (1935)

Band structure with spin-orbit coupling