• Formula : Ca4IrO6
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 9.303
    b = 9.303
    c = 11.0864
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 186
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.269
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ca~4~IrO~6~, Ca~3~MgIrO~6~ and Ca~3~ZnIrO~6~,
    Acta Crystallographica Section C 57, 1234 (2001)

Band structure with spin-orbit coupling