• Formula : CaSi2NiO6
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.7359
    b = 8.8932
    c = 5.2284
    α = 90.0
    β = 105.83
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.582
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal chemistry of synthetic pyroxenes on the join CaNiSi2O6-CaMgSi2O6 (diopside): A Rietveld refinement study sample Ni100, CaNiSi2O6,
    American Mineralogist 75, 1274 (1990)

Band structure with spin-orbit coupling