• Formula : CaMg(SiO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.804
    b = 9.03
    c = 5.275
    α = 90.0
    β = 105.98
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 3.7875 eV
    Direct Gap = 3.788 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The thermal expansion of diopside to 800 C and a refinement of the crystal structure at 700 C T = 700 C,
    American Mineralogist 61, 303 (1976)

Band structure with spin-orbit coupling