• Formula : BaAgP
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.496
    b = 4.496
    c = 8.828
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 52
  • Band gap = 0.1741 eV
    Direct Gap = 0.383 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung und Struktur der Verbindungen Mg Cu P, Ba Cu P (As) und Ba Ag P (As),
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 34, 1373 (1979)

Band structure with spin-orbit coupling