• Formula : YAlO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.16098
    b = 5.30102
    c = 7.34181
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 5.6486 eV
    Direct Gap = 5.665 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure single-crystal X-ray diffraction study of Y Al O3 perovskite,
    Journal of Solid State Chemistry 177, 1276 (2004)

Band structure with spin-orbit coupling