• Formula : YAlO3
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.68
    b = 3.68
    c = 10.52
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 64
  • Band gap = 3.0644 eV
    Direct Gap = 3.469 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Un nouveau type de structure hexagonale: Al T O3 (T = Y, Eu, Gd, Tb, Dy, Ho, Er).,
    Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences (1884 - 1965) 257, 867 (1963)

Band structure with spin-orbit coupling