• Formula : K(OsO3)2
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.086
    b = 10.086
    c = 10.086
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 154
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.427
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of the pyrochlore oxide superconductor K Os2 O6,
    Journal of Solid State Chemistry 179, 336 (2006)

Band structure with spin-orbit coupling