Relative stability of L12, DO22, and DO23 structures in MA13 compounds

A. E. Carlsson, P. J. Meschter

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The structural energy differences between cubic Ll2 and tetragonal DO22 crystal structures are calculated for MA13 compounds, where M is a group III, IV, or V transition metal. The stability of the DO22 structure relative to Ll2 increases rapidly as the transition-metal d-electron count increases. Typical values of E(DO22) - E(L12) are 0.1-0.15 eV/atom (9600–14 500 J/g-atom) for group III, ≤ 0.05 eV/atom (≤ 4800 J/g-atom) for group IV, and ~ -0.2 eV/atom (~ -19000 J/g-atom) for group V trialuminides. Similar trends are calculated for the DO23/L12 energy difference. The calculated electronic densities of states (DOS) show that each structure has a minimum in the DOS distribution at a characteristic d-electron count. The preferred crystal structure for a given compound is the one in which the Fermi level lies in the minimum.

Original languageEnglish
Pages (from-to)1060-1063
Number of pages4
JournalJournal of Materials Research
Issue number5
StatePublished - Oct 1989


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