• Formula : CaMg(SiO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.71
    b = 8.89
    c = 5.24
    α = 90.0
    β = 74.16
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 5.0012 eV
    Direct Gap = 5.001 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structure of diopside, Ca Mg (Si O3)2.,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 69, 168 (1928)

Band structure with spin-orbit coupling