• Formula : As2SO6
  • Space Group : P2_12_12 (18)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 4.655
    b = 11.54
    c = 4.795
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 104
  • Band gap = 4.374 eV
    Direct Gap = 4.378 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Etude structurale du compose As2O3, 1 SO3,
    Revue de Chimie Minerale 12, 508 (1975)

Band structure with spin-orbit coupling