Explanation of structural differences and similarities between the AT2Al10phases (where A=actinide, lanthanide or rare earth element and T=transition metal)

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

In the current work we have studied the crystallographic relationship between the AT2Al10 phases (where A = actinide, lanthanide and rare earth element and T = transition metal). It is known that with this stoichiometry two structure types exist: tetragonal CaCr2Al10 and orthorhombic YbFe2Al10. It was found that both CaCr2Al10 and YbFe2Al10 types are structural derivatives of the ThMn12 type structure (which has more general formula of ATxAl12-x, with x > 2). CaCr2Al10 structure has a group-subgroup relationship with the ThMn12 structure, while the relationship of the YbFe2Al10 to the ThMn12 was proved applying the strong reflection approach, suggested initially for approximants of quasi-crystals. Proposed here relationship between the studied structures explains the small difference in total energies, calculated using Density Functional Theory. Understanding the connection between these phases allows regarding AT2Al10 composition as somewhat extension of the ATxAl12-x compositional range. Due to the unique magnetic properties of the ATxAl12-x phases, tunable as a function of crystallographic structure, study of structural stability and crystallographic relationships of related phases are of outmost importance.

Original languageEnglish
Pages (from-to)595-603
Number of pages9
JournalZeitschrift fur Kristallographie - Crystalline Materials
Volume234
Issue number9
DOIs
StatePublished - 1 Sep 2019

Keywords

  • aluminides
  • order/disorder transformation
  • phase stability
  • prediction
  • strong reflection approach

ASJC Scopus subject areas

  • Materials Science (all)
  • Condensed Matter Physics
  • Inorganic Chemistry

Fingerprint

Dive into the research topics of 'Explanation of structural differences and similarities between the AT2Al10phases (where A=actinide, lanthanide or rare earth element and T=transition metal)'. Together they form a unique fingerprint.

Cite this