Principles that predict reactions or properties of materials define the discipline of chemistry. In this work, we derive chemical rules, based on atomic distances and chemical bond character, which predict topological materials in compounds that feature the structural motif of a square-net. Using these rules, we identify over 300 potential new topological materials. We show that simple chemical heuristics can be a powerful tool to characterize topological matter. In contrast to previous database-driven materials' categorization, our approach allows us to identify candidates that are alloys, solid-solutions, or compounds with statistical vacancies. While previous material searches relied on density functional theory, our approach is not limited by this method and could also be used to discover magnetic and statistically disordered topological semimetals.

Sebastian Klemenz

Aurland K. Hay

Samuel M. L. Teicher

Andreas Topp

Jennifer Cano

Leslie M. Schoop

Journal of the American Chemical Society

美国化学学会杂志 (JACS) 成立于 1879 年，是美国化学学会的旗舰期刊，也是世界上所有化学和科学交叉领域的杰出期刊。该期刊致力于出版基础知识研究论文，每年发表约 19,000 页的文章、通讯和展望。每周出版，JACS 提供化学领域必不可少的研究。化学领域被引用次数最多的期刊，美国化学学会杂志 (JACS) 共收到 462,510引用次数和影响因子增加到 11.444，如 2013 年期刊引文报告®（汤森路透，2014 年）报告的那样。JACS 在出版涵盖所有化学领域的原创研究和每年超过 2,000 篇文章的期刊中的影响因子排名第一

The Journal of the American Chemical Society (JACS), established in 1879, is the flagship journal of the American Chemical Society and a leading journal in the fields of chemistry and interdisciplinary sciences worldwide. The journal focuses on fundamental research, publishing approximately 19,000 pages of articles, communications, and perspectives each year. JACS is published weekly and provides essential resources for research in the field of chemistry. According to the 2013 Journal Citation Reports (Thomson Reuters, 2014), JACS is the most cited journal in chemistry, with a total citation count of 462,510 and an impact factor of 11.444, ranking first among journals publishing original research across all areas of chemistry, with over 2,000 articles published annually.

《美国化学学会杂志》（Journal of the American Chemical Society，简称 JACS）成立于 1879 年，是美国化学学会的旗舰期刊，也是全球化学及相关交叉学科领域的顶尖期刊。该期刊专注于基础研究，年均发表约 19,000 页的研究论文、通讯和展望。JACS 每周出版，为化学领域的研究提供了不可或缺的资源。根据 2013 年的期刊引文报告（汤森路透，2014 年），JACS 是被引用次数最多的化学期刊，累计引用次数达到 462,510，影响因子高达 11.444，位居所有化学领域原创研究期刊之首，每年发表超过 2,000 篇文章。

The Role of Delocalized Chemical Bonding in Square-Net-Based Topological Semimetals

Chemical rules, based on atomic distances and chemical bond character, are derived, which predict topological materials in compounds that feature the structural motif of a square-net, and are used to identify over 300 potential newTopological materials.

Category	Quartile
化学	1
化学, 化学综合	1

The Role of Delocalized Chemical Bonding in Square-Net-Based Topological Semimetals

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Category	Quartile
CHEMISTRY, MULTIDISCIPLINARY	1