• Formula : NaBeAs
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.82
    b = 3.82
    c = 8.948
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 36
  • Band gap = 1.1981 eV
    Direct Gap = 1.310 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Na Be As (Sb) - ternaere Phasen im 'aufgefuellten' Ni As (Ni2 In)-Typ,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (2,1947-32,1977) 32, 1133 (1977)

Band structure with spin-orbit coupling