• Formula : MgTa2O6
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.7189
    b = 4.7189
    c = 9.2003
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 144
  • Band gap = 2.9855 eV
    Direct Gap = 3.037 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Untersuchungen an Zn(1-x) M(x) Ta2 O6 (M = Mg und Ni) mit einer Verfeinerung der Kristallstruktur von Mg Ta2 O6,
    Journal of Solid State Chemistry 142, 263 (1988)

Band structure with spin-orbit coupling