• Formula : YMnO3
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.63011
    b = 3.63011
    c = 11.3535
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 88
  • Band gap = 0.0 eV
    Direct Gap = 0.012 eV
    Metallicity = 0.517
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-temperature structural evolution of hexagonal multiferroic YMnO~3~ and YbMnO~3~,
    Journal of Applied Crystallography 40, 730 (2007)

Band structure with spin-orbit coupling