• Formula : CaZn(SiO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.7955
    b = 8.9781
    c = 5.251
    α = 90.0
    β = 106.033
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 132
  • Band gap = 4.3367 eV
    Direct Gap = 4.435 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A comparison of the clinopyroxene compounds CaZnSi~2~O~6~ and CaZnGe~2~O~6~,
    Acta Crystallographica Section C 61, i20 (2005)

Band structure with spin-orbit coupling