• Formula : As2O3
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.223
    b = 3.9071
    c = 7.13
    α = 90.0
    β = 106.53
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 112
  • Band gap = 2.5456 eV
    Direct Gap = 2.777 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cascade of High-Pressure Transitions of Claudetite II and the First Polar Phase of Arsenic(III) Oxide,
    Crystal Growth & Design 15, 3950 (2015)

Band structure with spin-orbit coupling