First-principles determination of the structure of magnesium borohydride

Xiang Feng Zhou, Artem R. Oganov, Guang Rui Qian, Qiang Zhu

Research output: Contribution to journalArticlepeer-review

34 Citations (Scopus)


The energy landscape of Mg(BH4)2 under pressure is explored by ab initio evolutionary calculations. Two new tetragonal structures, with space groups P4Â̄ and I41/acd, are predicted to be lower in enthalpy by 15.4 and 21.2kJ/mol, respectively, than the earlier proposed P42nm phase. We have simulated x-ray diffraction spectra, lattice dynamics, and equations of state of these phases. The density, volume contraction, bulk modulus, and simulated x-ray diffraction patterns of I4 1/acd and P4Â̄ structures are in excellent agreement with the experimental results.

Original languageEnglish
Article number245503
JournalPhysical Review Letters
Issue number24
Publication statusPublished - 10 Dec 2012
Externally publishedYes


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