• Formula : CaAs3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.854
    b = 5.832
    c = 5.901
    α = 70.21
    β = 80.3
    γ = 75.7
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 50
  • Band gap = 0.0 eV
    Direct Gap = 0.060 eV
    Metallicity = 0.008
    Topological Z2 indices ν = (1;100)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparation et etude structurale d'un triarseniure de calcium: Ca As3,
    Journal of Solid State Chemistry 17, 393 (1976)

Band structure with spin-orbit coupling