In this study, we investigate the structure–stability relationship of hypothetical Nd–Fe–B crystal structures using descriptor-relevance analysis and the t-SNE dimensionality reduction method. 149 hypothetical Nd–Fe–B crystal structures are generated from 5967 LA–T–X host structures in the Open Quantum Materials Database by using the elemental substitution method, with LA denoting lanthanides, T denoting transition metals, and X denoting light elements such as B, C, N, and O. By borrowing the skeletal structure of each of the host materials, a hypothetical crystal structure is created by substituting all lanthanide sites with Nd, all transition metal sites with Fe, and all light element sites with B. High-throughput first-principle calculations are applied to evaluate the phase stability of these structures. Twenty of them are found to be potentially formable. As the first investigative result, the descriptor-relevance analysis on the orbital field matrix (OFM) materials’ descriptor reveals the average atomic coordination number as the essential factor in determining the structure stability of these substituted Nd–Fe–B crystal structures. 19 among 20 hypothetical structures that are found potentially formable have an average coordination number larger than 6.5. By applying the t-SNE dimensionality reduction method, all the local structures represented by the OFM descriptors are integrated into a visible space to study the detailed correlation between their characteristics and the stability of the crystal structure to which they belong. We discover that unstable substituted structures frequently carry Nd and Fe local structures with two prominent points: low average coordination numbers and fully occupied B neighboring atoms. Moreover, there are only three popular forms of B local structures appearing on all potentially formable substituted structures: cage networks, planar networks, and interstitial sites. The discovered relationships are promising to speed up the screening process for the new formable crystal structures.

中文翻译：

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硼笼对Nd-Fe-B晶体结构稳定性的影响。

在这项研究中，我们使用描述符相关性分析和t-SNE降维方法研究了假设的Nd-Fe-B晶体结构的结构-稳定性关系。149种假设的Nd-Fe-B晶体结构是通过使用元素置换方法从开放量子材料数据库中的5967个LA-T-X主体结构生成的，其中LA表示镧系元素，T表示过渡金属，X表示轻元素，例如B，C，N和O.通过借用每种主体材料的骨架结构，通过将所有镧系元素位点替换为Nd，将所有过渡金属位点替换为Fe和将所有轻元素位点替换为B，可以创建一种假设的晶体结构。高通量第一性原理计算用于评估这些结构的相稳定性。发现其中有20个潜在可成形。作为第一个研究结果，对轨道场矩阵（OFM）材料的描述符进行的描述符相关性分析显示，平均原子配位数是确定这些取代Nd-Fe-B晶体结构的结构稳定性的必要因素。在20个可能形成的假设结构中，有19个的平均配位数大于6.5。通过应用t-SNE降维方法，将由OFM描述符表示的所有局部结构整合到一个可见空间中，以研究其特性与它们所属的晶体结构的稳定性之间的详细相关性。我们发现不稳定的取代结构经常带有两个突出点的Nd和Fe局部结构：低平均配位数和完全占据的B相邻原子。此外，在所有可能形成的替代结构上，只有三种流行的B局部结构形式出现：笼状网络，平面网络和间隙位置。发现的关系有望加速新的可形成晶体结构的筛选过程。