• Formula : Nb2SnO6
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 17.093
    b = 4.877
    c = 5.558
    α = 90.0
    β = 90.85
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 152
  • Band gap = 1.9288 eV
    Direct Gap = 1.948 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of foordite,
    The Canadian Mineralogist 26, 899 (1988)

Band structure with spin-orbit coupling