Mn14Al56+xGe3-x (x = 0-0.6)

A New Intermetallic Phase Containing Unprecedented "Half-Broken" Mackay Icosahedra as Building Units

Li Ming Wu, Dong Kyun Seo

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9 Citations (Scopus)

Abstract

The new Mn14Al56+xGe3-x (x = 0-0.6) compounds of a new structure type have been synthesized and characterized by physical property measurements and electronic structure calculations. In contrast to their well-known silicon analogues, their unique structure (P3̄) exhibits unprecedented partially destroyed Mackay icosahedra that retain the icosahedral symmetry only in half of the individual polyhedra. The electronic band-structure analysis indicates that the chemical bonding in the structure is still optimized despite the destruction of the Mackay icosahedra and that a further valence electron concentration (VEC) optimization is achieved by the partial occupation of aluminum on a germanium site. The electronic band-structure calculation results were in agreement with the poor metallicity observed for the samples. While the Mn14Al 56Ge3 is metallic, the resistivity of Mn 14Al56.6Ge2.4 shows a minimum around 20 K and a maximum around 100 K. Both of the samples are Pauli-paramagnetic with an additional small Curie component.

Original languageEnglish
Pages (from-to)4398-4403
Number of pages6
JournalJournal of the American Chemical Society
Volume126
Issue number13
DOIs
Publication statusPublished - Apr 7 2004

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Germanium
Silicon
Aluminum
Occupations
Band structure
Intermetallics
Electrons
Electronic structure
Physical properties

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

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title = "Mn14Al56+xGe3-x (x = 0-0.6): A New Intermetallic Phase Containing Unprecedented {"}Half-Broken{"} Mackay Icosahedra as Building Units",
abstract = "The new Mn14Al56+xGe3-x (x = 0-0.6) compounds of a new structure type have been synthesized and characterized by physical property measurements and electronic structure calculations. In contrast to their well-known silicon analogues, their unique structure (P3̄) exhibits unprecedented partially destroyed Mackay icosahedra that retain the icosahedral symmetry only in half of the individual polyhedra. The electronic band-structure analysis indicates that the chemical bonding in the structure is still optimized despite the destruction of the Mackay icosahedra and that a further valence electron concentration (VEC) optimization is achieved by the partial occupation of aluminum on a germanium site. The electronic band-structure calculation results were in agreement with the poor metallicity observed for the samples. While the Mn14Al 56Ge3 is metallic, the resistivity of Mn 14Al56.6Ge2.4 shows a minimum around 20 K and a maximum around 100 K. Both of the samples are Pauli-paramagnetic with an additional small Curie component.",
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T2 - A New Intermetallic Phase Containing Unprecedented "Half-Broken" Mackay Icosahedra as Building Units

AU - Wu, Li Ming

AU - Seo, Dong Kyun

PY - 2004/4/7

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N2 - The new Mn14Al56+xGe3-x (x = 0-0.6) compounds of a new structure type have been synthesized and characterized by physical property measurements and electronic structure calculations. In contrast to their well-known silicon analogues, their unique structure (P3̄) exhibits unprecedented partially destroyed Mackay icosahedra that retain the icosahedral symmetry only in half of the individual polyhedra. The electronic band-structure analysis indicates that the chemical bonding in the structure is still optimized despite the destruction of the Mackay icosahedra and that a further valence electron concentration (VEC) optimization is achieved by the partial occupation of aluminum on a germanium site. The electronic band-structure calculation results were in agreement with the poor metallicity observed for the samples. While the Mn14Al 56Ge3 is metallic, the resistivity of Mn 14Al56.6Ge2.4 shows a minimum around 20 K and a maximum around 100 K. Both of the samples are Pauli-paramagnetic with an additional small Curie component.

AB - The new Mn14Al56+xGe3-x (x = 0-0.6) compounds of a new structure type have been synthesized and characterized by physical property measurements and electronic structure calculations. In contrast to their well-known silicon analogues, their unique structure (P3̄) exhibits unprecedented partially destroyed Mackay icosahedra that retain the icosahedral symmetry only in half of the individual polyhedra. The electronic band-structure analysis indicates that the chemical bonding in the structure is still optimized despite the destruction of the Mackay icosahedra and that a further valence electron concentration (VEC) optimization is achieved by the partial occupation of aluminum on a germanium site. The electronic band-structure calculation results were in agreement with the poor metallicity observed for the samples. While the Mn14Al 56Ge3 is metallic, the resistivity of Mn 14Al56.6Ge2.4 shows a minimum around 20 K and a maximum around 100 K. Both of the samples are Pauli-paramagnetic with an additional small Curie component.

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