• Formula : Ta2SnO6
  • Space Group : Cc (9)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 17.11299
    b = 4.872
    c = 5.548
    α = 90.0
    β = 90.59
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 152
  • Band gap = 1.9974 eV
    Direct Gap = 2.001 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of thoreaulite, SaTa2O6 Locality: Manono, Katanga, Democratic Republic of the Congo,
    Soviet Physics Doklady 20, 528 (1975)

Band structure with spin-orbit coupling