• Formula : CaIrO3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.1015
    b = 9.6551
    c = 7.2141
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 90
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.401
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 post-perovskite investigated with time-of-flight neutron powder diffraction Note: Ca(z) and O(y) changed to match normal structure Sample: P = 9.68 GPa,
    American Mineralogist 92, 1912 (2007)

Band structure with spin-orbit coupling