• Formula : CaFe(SiO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.707
    b = 8.827
    c = 5.156
    α = 90.0
    β = 103.99
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 124
  • Band gap = 0.742 eV
    Direct Gap = 0.746 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Single-crystal compression and crystal structure of clinopyroxene up to 10 GPa Sample: at P = 6.3 GPa Note: cell parameters obtained by linear regression,
    American Mineralogist 82, 245 (1997)

Band structure with spin-orbit coupling