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Sci Adv. 2017 Apr 14;3(4):e1602241. doi: 10.1126/sciadv.1602241. eCollection 2017 Apr.

Accelerated discovery of new magnets in the Heusler alloy family.

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School of Physics, AMBER and CRANN Institute, Trinity College, Dublin 2, Ireland.
Center for Materials Genomics, Duke University, Durham, NC 27708, USA.
Departments of Mechanical Engineering and Materials Science, Physics, and Chemistry, Duke University, Durham, NC 27708, USA.


Magnetic materials underpin modern technologies, ranging from data storage to energy conversion to contactless sensing. However, the development of a new high-performance magnet is a long and often unpredictable process, and only about two dozen magnets are featured in mainstream applications. We describe a systematic pathway to the design of novel magnetic materials, which demonstrates a high throughput and discovery speed. On the basis of an extensive electronic structure library of Heusler alloys containing 236,115 prototypical compounds, we filtered those displaying magnetic order and established whether they can be fabricated at thermodynamic equilibrium. Specifically, we carried out a full stability analysis of intermetallic Heusler alloys made only of transition metals. Among the possible 36,540 prototypes, 248 were thermodynamically stable but only 20 were magnetic. The magnetic ordering temperature, TC, was estimated by a regression calibrated on the experimental TC of about 60 known compounds. As a final validation, we attempted the synthesis of a few of the predicted compounds and produced two new magnets: Co2MnTi, which displays a remarkably high TC in perfect agreement with the predictions, and Mn2PtPd, which is an antiferromagnet. Our work paves the way for large-scale design of novel magnetic materials at potentially high speed.


Electronic Structure Theory; Ferromagnets; Heusler Alloys; High-throughput electronic structure theory; Magnetic Materials; Magnetism; Materials Design; Materials Discovery; antiferromagnets

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