• Formula : NaMn7O12
  • Space Group : Im3 (204)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.3036
    b = 7.3036
    c = 7.3036
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 186
  • Band gap = 11.0368 eV
    Direct Gap = 0.000 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High pressure synthesis and crystal structure of Na Mn7 O12,
    Journal of Solid State Chemistry 6, 16 (1973)

Band structure with spin-orbit coupling