• Formula : PtO2
  • Space Group : Pnnm (58)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.486
    b = 4.537
    c = 3.138
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 44
  • Band gap = 0.0 eV
    Direct Gap = 0.068 eV
    Metallicity = 0.170
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Formation and stability of the platinum and rhodium oxides at high oxygen pressures and the structures of Pt3 O4, $-beta-Pt O2 and Rh O2,
    Journal of the Less-Common Metals 16, 129 (1968)

Band structure with spin-orbit coupling