• Formula : K2O2
  • Space Group : Cmce (64)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.736
    b = 7.001
    c = 6.479
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 60
  • Band gap = 2.4198 eV
    Direct Gap = 2.510 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Second edition. Interscience Publishers, New York, New York Potassium peroxide,
    Crystal Structures 1, 85 (1963)

Band structure with spin-orbit coupling