• Formula : NaAl(SiO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.2793
    b = 8.4446
    c = 5.1474
    α = 90.0
    β = 107.054
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 112
  • Band gap = 5.953 eV
    Direct Gap = 5.965 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Compressibility trends of the clinopyroxenes, and in-situ high-pressure single-crystal X-ray diffraction study of jadeite Locality: Clear Creek, San Benito County, California Sample: P = 6.12 GPa,
    American Mineralogist 93, 198 (2008)

Band structure with spin-orbit coupling