Explainable machine learning for materials discovery: predicting the potentially formable Nd–Fe–B crystal structures and extracting the structure–stability relationship

Pham, T.-L.; Nguyen, D.-N.; Ha, M.-Q.; Kino, H.; Miyake, T.; Dam, H.-C.

doi:10.1107/S2052252520010088

Figure 3
Representative Nd–Fe–B structures discovered by applying the elemental substitution method to the lanthanide, transition metal and rare-earth material dataset. Left to right: Nd₄FeB₁₄, Nd₂FeB₁₀, NdFeB₄-α, NdFeB₄-β and NdFe₂B₆. All 20 structures discovered are shown in the supporting information.

IUCrJ

Volume 7| Part 6| November 2020| Pages 1036-1047

ISSN: 2052-2525

https://doi.org/10.1107/S2052252520010088

MATERIALS | COMPUTATION

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