• Formula : Ta2SnO7
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 17.14
    b = 4.865
    c = 5.548
    α = 90.0
    β = 91.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 164
  • Band gap = 0.5845 eV
    Direct Gap = 0.624 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 SnTa2O7, thoreaulite, an example of tin in five-fold coordination,
    American Mineralogist 55, 367 (1970)

Band structure with spin-orbit coupling