• Formula : NaIn(SiO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.967
    b = 9.241
    c = 5.335
    α = 90.0
    β = 109.4
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 132
  • Band gap = 2.9551 eV
    Direct Gap = 3.020 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Model pyroxenes II: Structural variation as a function of tetrahedral rotation model sodium indium px after Ohashi et al. (1990) with O3-O3-O3 angle = 171.0 and model oxygen radius = 1.338,
    American Mineralogist 89, 614 (2004)

Band structure with spin-orbit coupling