Novel high pressure structures and superconductivity of CaLi2

Yu Xie, Artem R. Oganov, Yanming Ma

Research output: Contribution to journalArticlepeer-review

60 Citations (Scopus)


Using evolutionary methodology for crystal structure prediction, we explore high-pressure phases of CaLi2, a compound made of two elements that show anomalies upon compression. In addition to the known low-pressure Laves phases, we find two novel structures with space groups C2/c and P21/c, stable at pressure ranges of 35-54 GPa and 54-105 GPa, respectively. It is found that decomposition into pure elements is energetically favorable at pressures of 20-35 GPa and above 105 GPa. Such decomposition-recombination-decomposition oscillating behavior with pressure is predicted for the first time in a binary compound. The C2/c and P21/c phases are predicted to be superconductors, and the calculated Tc of ∼15K at 45 GPa is in good agreement with experiment.

Original languageEnglish
Article number177005
JournalPhysical Review Letters
Issue number17
Publication statusPublished - 29 Apr 2010
Externally publishedYes


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