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In this study, we investigate the structure-stability relationship ofhypothetical Nd-Fe-B crystal structures using descriptor-relevance analysis andthe t-SNE dimensionality reduction method. 149 hypothetical Nd-Fe-B crystalstructures are generated from 5967 LA-T-X host structures in Open QuantumMaterials Database by using the elemental substitution method, with LA denotinglanthanides, T denoting transition metals, and X denoting light elements suchas B, C, N and O. A hypothetical crystal structure is created by substitutingall lanthanide sites with Nd, all transition metal sites with Fe, and all lightelement sites with B. High-throughput first-principle calculations are appliedto evaluate the phase stability of these structures. Twenty of them are foundto be potentially formable. The descriptor-relevance analysis on the orbitalfield matrix (OFM) materials' descriptor reveals the average atomiccoordination number as the essential factor in determining the structurestability of these substituted Nd-Fe-B crystal structures. 19 among 20hypothetical structures that are found potentially formable have an averagecoordination number larger than 6.5. In addition, all the local structuresrepresented by the OFM descriptors are integrated into a visible space to studythe detailed correlation between their characteristics and the stability of thecrystal structure to which they belong. We discover that unstable substitutedstructures frequently carry Nd and Fe local structures with two prominentpoints: low average coordination numbers and fully occupied B neighboringatoms. Moreover, there are only three popular forms of B local structuresappearing on all potentially formable substituted structures: cage networks,planar networks, and interstitial sites. The discovered relationships arepromising to speed up the screening process for the new formable crystalstructures.

Boron cage effects on Nd-Fe-B crystal structure's stability