• Formula : Mg3Nb6O11
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.0421
    b = 6.0421
    c = 7.4677
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 174
  • Band gap = 0.1754 eV
    Direct Gap = 0.735 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Mg3 Nb6 O11 -an oxide containing isolated octahedra of niobium atoms. A structural determination and refinement from X-Ray powder film data,
    Chemica Scripta 11, 97 (1977)

Band structure with spin-orbit coupling