• Formula : NaSc(SiO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.8372
    b = 9.055
    c = 5.3488
    α = 90.0
    β = 107.175
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 5.1238 eV
    Direct Gap = 5.277 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    NaScSi~2~O~6~,
    Acta Crystallographica Section C 50, 838 (1994)

Band structure with spin-orbit coupling