  ABX3 perovskites have attracted intensive research interest in recent years
due to their versatile composition and superior optoelectronic properties.
Their counterparts, antiperovskites (X3BA), can be viewed as electronically
inverted perovskite derivatives, but they have not been extensively studied for
solar applications. Therefore, understanding their composition-property
relationships is crucial for future photovoltaic application. Here, taking six
antiperovskite nitrides X3NA (X2+ = Mg, Ca, Sr; A3- = P, As, Sb, Bi) as an
example, we investigate the effect of X- and A-sites on the electronic,
dielectric, and mechanical properties from the viewpoint of the
first-principles calculations. Our calculation results show that the X-site
dominates the conduction band, and the A-site has a non-negligible contribution
to the band edge. These findings are completely different from traditional
halide perovskites. Interestingly, when changing X- or A-site elements, a
linear relationship between the tolerance factor and physical quantities, such
as electronic parameters, dielectric constants, and Young's modulus, is
observed. By designing the Mg3NAs1-xBix alloys, we further verify this power of
the linear relationship, which provides a predictive guidance for experimental
preparation of antiperovskite alloys. Finally, we make a comprehensive
comparison between the antiperovskite nitrides and conventional halide
perovskites for pointing out the future device applications.
