Helium-nitrogen mixtures at high pressure

Jingyu Hou, Xiao Ji Weng, Artem R. Oganov, Xi Shao, Guoying Gao, Xiao Dong, Hui Tian Wang, Yongjun Tian, Xiang Feng Zhou

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


The energy landscape of helium-nitrogen mixtures is explored by ab initio evolutionary searches, which predicted several stable helium-nitrogen compounds in the pressure range from 25 to 100 GPa. Among these high-pressure compounds, the monoclinic structure of HeN22 consists of neutral He atoms, partially ionic dimers N2δ-, and lanternlike cages N20δ+, showing a certain amount of charge transfer within the nitrogen framework. The monoclinic (HeN20)δ+N2δ- may be quenchable to ambient pressure with the estimated energy density of 10.44 kJ/g, which is ∼2.4 times larger than that of trinitrotoluene, indicating a very promising high-energy-density material.

Original languageEnglish
Article numberL060102
JournalPhysical Review B
Issue number6
Publication statusPublished - 4 Feb 2021


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