• Formula : Ba(GaP)2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.3363
    b = 9.6648
    c = 7.4261
    α = 90.0
    β = 115.373
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 184
  • Band gap = 1.428 eV
    Direct Gap = 1.428 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    BaGa2Pn2 (Pn= P, As): New Semiconducting Phosphides and Arsenides with Layered Structures,
    Inorganic Chemistry 49, 7935 (2010)

Band structure with spin-orbit coupling