• Formula : NaFe(SiO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.6067
    b = 8.7501
    c = 5.2698
    α = 90.0
    β = 107.258
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 122
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.432
    Topological Z2 indices ν = (0;101)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    In situ high-pressure single-crystal X-ray study of aegirine, NaFe3+Si2O6, and the role of M1 size in clinopyroxene compressibility Locality: synthetic Note: Pressure = 1.78 GPa,
    American Mineralogist 93, 1829 (2008)

Band structure with spin-orbit coupling