Predicting the ground-state structure of sodium boride

Xin Ling He, Xiao Dong, Quansheng Wu, Zhisheng Zhao, Qiang Zhu, Artem R. Oganov, Yongjun Tian, Dongli Yu, Xiang Feng Zhou, Hui Tian Wang

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

Abstract

Binary borides has been a subject of extensive research. However, the exact compositions and crystal structures of sodium borides remained controversial. Here, using the ab initio variable-composition evolutionary algorithm, a new stable Na2B30 with I212121 symmetry (I212121-Na2B30) is found, which is -7.38meV/atom lower in energy than the Imma-Na2B30 structure reported by experimentalists. Interestingly, the Imma-Na2B30 structure is predicted to be a topological nodal line semimetal, which may result in superior electronic transport. In contrast, I212121-Na2B30 is an ultrahard semiconductor with an unprecedented open-framework structure, whose interstitial helical boron sublattice enhances its hardness and energetic stability.

Original languageEnglish
Article number100102
JournalPhysical Review B
Volume97
Issue number10
DOIs
Publication statusPublished - 26 Mar 2018

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