Rational design of technologically important exotic perovskites is hampered by the insufficient geometrical descriptors and costly and extremely high-pressure synthesis, while the big-data driven compositional identification and precise prediction entangles full understanding of the possible polymorphs and complicated multidimensional calculations of the chemical and thermodynamic parameter space. Here we present a rapid systematic data-mining-driven approach to design exotic perovskites in a high-throughput and discovery speed of the A2BB’O6 family as exemplified in A3TeO6. The magnetoelectric polar magnet Co3TeO6, which is theoretically recognized and experimentally realized at 5 GPa from the six possible polymorphs, undergoes two magnetic transitions at 24 and 58 K and exhibits helical spin structure accompanied by magnetoelastic and magnetoelectric coupling. We expect the applied approach will accelerate the systematic and rapid discovery of new exotic perovskites in a high-throughput manner and can be extended to arbitrary applications in other families.

Nitride perovskites are supposed to exhibit excellent properties as oxide analogues and may even have better performance in specific fields for their more covalent characters. However, till now, very limited nitride perovskites have been reported. In this work, a nitride perovskite LaMoN3 has been systematically studied by first-principles calculations. The most interesting physical property is its ferroelectric R3c phase, which can be stabilized under a moderate hydrostatic pressure (∼ 1.5 GPa) and probably remain meta-stable under the ambient condition. Its ferroelectric polarization is considerable large, 80.3 µC/cm 2 , driven by the nominal 4d 0 rule of Mo 6+ , and the covalent hybridization between Mo's 4d and N's 2p orbitals is very strong. Our calculation not only predicts a new ferroelectric material with prominent properties, but also encourages more studies on pressure engineering of functional nitrides.

First-principles density functional theory calculations, for the first time, was used to predict the Mg3TeO6-to-perovskite type phase transition in Mn3TeO6 at around 5 GPa.

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