稳定无机材料的循环结构框架
The Recurrent Structural Frameworks of Stable Inorganic Materials
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中文总结 AI 辅助
研究稳定无机材料的结构框架，通过分析大量结构识别出反复出现的原型，发现金属和离子化合物系统的结构循环情况，建立目录以估计未来材料结构框架可能性。
中文摘要 AI 辅助
可能的晶体结构数量远远超过热力学稳定无机材料中实现的数量，这表明实验可及的结构空间围绕有限的一组优选结构框架组织。对热力学凸包上的23160个结构进行分析，识别出6820个不同的结构框架，其中2382个在多种化学性质不同的材料中反复出现，因此被归类为结构原型。在过滤数据集中，金属系统表现出特别强的结构循环，5557种离子化合物占据1704个框架和696个原型。这些结果表明稳定无机材料占据结构空间的高度可压缩区域，并建立了基于循环的结构原型目录，可据此估计未来材料中结构框架的相对可能性。
英文摘要
The number of possible crystal structures vastly exceeds the number realized among thermodynamically stable inorganic materials, suggesting that experimentally accessible structure space is organized around a limited set of preferred structural frameworks. Analysis of 23,160 structures on the thermodynamic convex hull identifies 6,820 distinct structural frameworks, of which 2,382 recur across multiple chemically distinct materials and are therefore classified as structural prototypes. Within a filtered dataset, metallic systems exhibit particularly strong structural recurrence, with 6,270 materials grouped into 535 frameworks and 327 prototypes, while 5,557 ionic compounds occupy 1,704 frameworks and 696 prototypes. These results demonstrate that stable inorganic materials occupy a highly compressible region of structure space and establish a recurrence-based catalog of structural prototypes that provides an empirical measure of framework prevalence, enabling the relative likelihood of structural frameworks in future materials to be estimated from their recurrence among known compounds.
