• Formula : NaCr(SiO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.4105
    b = 8.5481
    c = 5.1727
    α = 90.0
    β = 106.915
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 134
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.370
    Topological Z2 indices ν = (1;101)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure crystal structure of kosmochlor, NaCrSi2O6, and systematics of anisotropic compression in pyroxenes Sample: P = 7.23 GPa,
    American Mineralogist 88, 1025 (2003)

Band structure with spin-orbit coupling