Variable-composition structural optimization and experimental verification of MnB3 and MnB4

Haiyang Niu, Xing Qiu Chen, Weijun Ren, Qiang Zhu, Artem R. Oganov, Dianzhong Li, Yiyi Li

Research output: Contribution to journalArticlepeer-review

44 Citations (Scopus)


In combination with variable-composition evolutionary algorithm calculations and first-principles calculations, we have systematically searched for all the stable compounds and their crystal structures in the extensively investigated binary Mn-B system. Our results have uncovered four viable ground-state compounds, with Mn2B, MnB, and MnB4, and previously never reported MnB3 and two metastable compounds, MnB 2 and Mn3B4. Our calculations demonstrate that the early characterized mC10 structure of MnB4 showed dynamic instability with large imaginary phonon frequencies and, instead, a new mP20 structure is predicted to be stable both dynamically and thermodynamically, with a considerable energy gain and no imaginary phonon frequencies. The new MnB3 compound crystallizes in the monoclinic mC16 structure which lies 3.2 meV per atom below the MnB (oP8) ↔ MnB4 (mP20) tie-line at T = 0 K. Furthermore, these proposed phases have been verified by our annealed samples after arc-melting synthesis and corresponding powder XRD measurements. This journal is

Original languageEnglish
Pages (from-to)15866-15873
Number of pages8
JournalPhysical Chemistry Chemical Physics
Issue number30
Publication statusPublished - 14 Aug 2014
Externally publishedYes


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