• Formula : ScAlO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.9767
    b = 5.2584
    c = 7.2604
    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 = 4.6104 eV
    Direct Gap = 4.791 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The thermal expansion of ScAlO3 - a silicate perovskite analogue Sample: T = 800 C,
    Physics and Chemistry of Minerals 17, 89 (1990)

Band structure with spin-orbit coupling