• Formula : KAsO3
  • Space Group : P2_12_12_1 (19)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 13.22953
    b = 4.69411
    c = 6.06453
    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 = 3.9695 eV
    Direct Gap = 3.970 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Complex Polymorphism and Polytypism of Potassium Metaarsenate, KAsO3,
    Crystal Growth & Design 14, 4640 (2014)

Band structure with spin-orbit coupling