HEX: High-pressure Elemental Xstals, a complete Database
arxiv(2024)
摘要
This paper introduces the HEX (High-pressure Elemental Xstals) database, a
complete database of the ground-state crystal structures of the first 57
elements of the periodic table, from H to La, at 0, 100, 200 and 300 GPa. HEX
aims to provide a unified reference for high-pressure research, by compiling
all available experimental information on elements at high pressure, and
complementing it with the results of accurate evolutionary crystal structure
prediction runs based on Density Functional Theory. Besides offering a
much-needed reference, our work also serves as a benchmark of the accuracy of
current ab-initio methods for crystal structure prediction. We find that, in 98
crystal structure prediction yields structures which either coincide or are
degenerate in enthalpy to within 300 K with experimental ones. The main
manuscript contains synthetic tables and figures, while the Crystallographic
Information File (cif) for all structures will be available on a figshare
online repository when the paper will be published.
更多查看译文
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要