• Formula : Ba3Mn2O8
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.710728
    b = 5.710728
    c = 21.44383
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 108
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.678
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ba~3~Mn~2~O~8~ determined from neutron powder diffraction,
    Acta Crystallographica Section C 55, 154 (1999)

Band structure with spin-orbit coupling