• Formula : CaCo(SiO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.785
    b = 9.1
    c = 5.254
    α = 90.0
    β = 108.5
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 142
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.608
    Topological Z2 indices ν = (1;101)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Model pyroxenes II: Structural variation as a function of tetrahedral rotation model calcium cobalt px after Ghose et al. (1987) with O3-O3-O3 angle = 165.1 and model oxygen radius = 1.325,
    American Mineralogist 89, 614 (2004)

Band structure with spin-orbit coupling