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Based on density functional theory calculations, we elucidated the origin ofmultifunctional properties for cubic antiperovskites with noncollinear magneticground states, which can be attributed to strong isotropic and anisotropicmagnetostructural coupling. 16 out of 54 stable magnetic antiperovskitesM$_3$XZ (M = Cr, Mn, Fe, Co, and Ni; X = selected elements from Li to Bi exceptfor noble gases and 4f rare-earth metals; and Z = C and N) are found to exhibitthe $\Gamma_{4g}$/$\Gamma_{5g}$ (i.e., characterized by irreduciblerepresentations) antiferromagnetic magnetic configurations driven by frustratedexchange coupling and strong magnetocrystalline anisotropy. Using the magneticdeformation as an effective proxy, the isotropic magnetostructural coupling ischaracterized, and it is observed that the paramagnetic state is critical tounderstand the experimentally observed negative thermal expansion and topredict the magnetocaloric performance. Moreover, the piezomagnetic andpiezospintronic effects induced by biaxial strain are investigated. It isrevealed that there is not a strong correlation between the inducedmagnetization and anomalous Hall conductivities by the imposed strain.Interestingly, the anomalous Hall/Nernst conductivities can be significantlytailored by the applied strain due to the fine-tuning of the Weyl pointsenergies, leading to promising spintronic applications.

Multifunctional Antiperovskites driven by Strong Magnetostructural Coupling