• Formula : As2O3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 8.0131
    b = 4.5717
    c = 9.1154
    α = 90.0
    β = 101.831
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 112
  • Band gap = 3.4753 eV
    Direct Gap = 3.656 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    As2O3Polymorphs: Theoretical Insight into Their Stability and Ammonia Templated Claudetite II Crystallization,
    Crystal Growth & Design 12, 5663 (2012)

Band structure with spin-orbit coupling