First-principles prediction of a ground state crystal structure of magnesium borohydride

V. Ozolins*, E. H. Majzoub, C. Wolverton

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

152 Scopus citations


Mg(BH4)2 contains a large amount of hydrogen by weight and by volume, but its promise as a candidate for hydrogen storage is dependent on the currently unknown thermodynamics of H2 release. Using first-principles density-functional theory calculations and a newly developed prototype electrostatic ground state search strategy, we predict a new T=0K ground state of Mg(BH4)2 with I4̄m2 symmetry, which is 5kJ/mol lower in energy than the recently proposed P61 structure. The calculated thermodynamics of H2 release are within the range required for reversible storage.

Original languageEnglish (US)
Article number135501
JournalPhysical review letters
Issue number13
StatePublished - Mar 31 2008

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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