• Formula : CaPtO3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.1232
    b = 9.912
    c = 7.3459
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 76
  • Band gap = 1.5286 eV
    Direct Gap = 1.604 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure synthesis, structure, and characterization of a post-perovskite Ca Pt O3 with Ca Ir O3 - type structure,
    Inorganic Chemistry 47, 1868 (2008)

Band structure with spin-orbit coupling