Table 1 Calculated lattice constants and atomic positions for different phases of NbAs (I4₁ md, P-6m2, P2₁/c, Pm-3m) and NbP (I4₁ md and Cmcm) at ambient pressure together with the experimental lattice constants of their I4₁ md structures.

NbAs

I4 ₁ md

a = b = 3.4726, c = 11.7569 (a = b = 3.452²⁴ c = 11.679²⁴)

Nb (0.0, 0.0, 0.04798), As (0.5, 0.5, 0.96614)

P-6m2

a = b = 3.4253, c = 3.4863

Nb (0.33333, 0.66667, 0.0), As (0.0, 0.0, 0.5)

P2₁/c

a = 6.0999, b = 4.9330 c = 6.22, β = 132.0642

Nb (−0.67755, 0.64216, −0.30150), As (−0.20693, 0.65032, −0.27372)

Pm-3m

a = b = c = 3.2192

Nb (0.5, 0.5, 0.5), As (0.0, 0.0, 0.0)

NbP

I4 ₁ md

a = b = 3.3441, c = 11.4315 (a = b = 3.334²⁴, c = 11.376²⁴)

Nb (0.5, 0.0, 0.27551), P (0.0, 0.5, 0.35813)

Cmcm

a = 3.1943, b = 8.916, c = 4.3175

Nb (0.0, 0.37343, 0.75), P (0.0, 0.09271, 0.75)