• Formula : BaMnO3
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.694
    b = 5.694
    c = 4.806
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 86
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.345
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hydrothermal and high-pressure preparation of some Ba Mn O3 modifications and low-temperature magnetic properties of Ba Mn O3 (2H),
    Journal of Solid State Chemistry 4, 131 (1972)

Band structure with spin-orbit coupling