• Formula : CaSi2O5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.485
    b = 8.3431
    c = 6.2653
    α = 90.0
    β = 112.784
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 96
  • Band gap = 5.4246 eV
    Direct Gap = 5.508 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5 titanites P = 4.4 GPa,
    American Mineralogist 84, 282 (1999)

Band structure with spin-orbit coupling