• Formula : NaTi(SiO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.708
    b = 8.8718
    c = 5.3014
    α = 90.0
    β = 106.83
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 130
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.941
    Topological Z2 indices ν = (0;101)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K),
    Acta Crystallographica Section B 59, 730 (2003)

Band structure with spin-orbit coupling