• Formula : AsH3
  • Space Group : P4_232 (208)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.4
    b = 6.4
    c = 6.4
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 32
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.567
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    La struttura dell'idrogeno fosforato (P H~3~) e dell'idrogeno arsenicale (As H~3~),
    Gazzetta Chimica Italiana 60, 851 (1930)

Band structure with spin-orbit coupling