EuAu3Al2: Crystal and Electronic Structures and Spectroscopic, Magnetic, and Magnetocaloric Properties
datasetposted on 2016-08-17, 19:14 authored by Jan-Patrick Schmiegel, Theresa Block, Birgit Gerke, Thomas Fickenscher, Rachid St. Touzani, Boniface P. T. Fokwa, Oliver Janka
The intermetallic compound EuAu3Al2 has been prepared by reaction of the elements in tantalum ampules. The structure was refined from single-crystal data, indicating that the title compound crystallizes in the orthorhombic crystal system (a = 1310.36(4), b = 547.87(1), c = 681.26(2) pm) with space group Pnma (wR2 = 0.0266, 1038 F2 values, 35 parameters) and is isostructural to SrAu3Al2 (LT-SrZn5 type). Full ordering of the gold and aluminum atoms was observed. Theoretical calculations confirm that the title compound can be described as a polar intermetallic phase containing a polyanionic [Au3Al2]δ− network featuring interconnected strands of edge-sharing [AlAu4] tetrahedra. Magnetic measurements and 151Eu Mössbauer spectroscopic investigations confirmed the divalent character of the europium atoms. Ferromagnetic ordering below TC = 16.5(1) K was observed. Heat capacity measurements showed a λ-type anomaly at T = 15.7(1) K, in line with the ordering temperature from the susceptibility measurements. The magnetocaloric properties of EuAu3Al2 were determined, and a magnetic entropy of ΔSM = −4.8 J kg–1 K–1 for a field change of 0 to 50 kOe was determined. Band structure calculations found that the f-bands of Eu present at the Fermi level of non-spin-polarized calculations are responsible for the ferromagnetic ordering in this phase, whereas COHP chemical bonding coupled with Bader charge analysis confirmed the description of the structure as covalently bonded polyanionic [Au3Al2]δ− network interacting ionically with Euδ+.
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Bader charge analysisTheoretical calculationsband structure calculationseuropium atoms3 Al 2Magnetic measurementsintermetallic phasetitle compoundintermetallic compound EuAu 3 Al 2tantalum ampulesSrAu 3 Al 2COHP chemicalλ- type anomalyspace group Pnmanon-spin-polarized calculations35 parametersdivalent characterFermi levelLT-SrZn 5 typemagnetocaloric propertiesΔ S Mcrystal system50 kOewR 2single-crystal datafield changeHeat capacity measurementsEuAu 3 Al 2AlAu 4aluminum atomsT Csusceptibility measurementsMagnetocaloric Propertiestitle compound crystallizesElectronic Structures