• Formula : CaTiSiO5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.8912
    b = 8.6234
    c = 6.4065
    α = 90.0
    β = 113.057
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 3.2315 eV
    Direct Gap = 3.237 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure phase transition in titanite (CaTiOSiO4) Sample: at 6.95 GPa Note: this is a not titanite but instead is a high-pressure polymorph of Ca, transfomred by pressure acting on titanite,
    American Mineralogist 81, 1527 (1996)

Band structure with spin-orbit coupling