• Formula : BaYMn2O6
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.8546
    b = 7.6832
    c = 7.7056
    α = 90.0
    β = 90.228
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 174
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.750
    Topological Z2 indices ν = (0;001)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 154011

Band structure with spin-orbit coupling