Fiche publication
Date publication
mars 2026
Journal
Inorganic chemistry
Auteurs
Membres identifiés du Cancéropôle Est :
Pr GAUDRY Emilie
Tous les auteurs :
Ghanta S, Mondal A, Sethi SS, Gaudry E, Kamboj R, Jana PP
Lien Pubmed
Résumé
This study identifies two new cubic γ-brass-type phases in the Ni-Zn-Ga system: (a) NiZnGa (0 < ≤ 0.3) exist in a narrow homogeneity range, and the compounds crystallize in a cubic crystal system with space group of 4̅3 ( ≈ 9 Å), (b) NiZnGa (0.4 ≤ ≤ 1.25) has a broader homogeneity range and the compounds in this region adopt the primitive cubic lattice with the space group 4̅3 ( ≈ 9 Å). The Ga insertion into NiZn is site specific, and at the limiting composition, NiZnGa, the structure is completely ordered and comprises the two distinct clusters─a 26-atom γ-brass-type cluster (NiZnGa) and a 23-atom defect body-centered cubic (bcc)-type cluster (NiZnGa). The stability of these compounds can be rationalized by favorable enthalpies of formation obtained from the theoretical calculations, which correlate strongly with the coexistence of specific clusters within the primitive cubic unit cell. Electronic structure calculations indicate that these phases are stabilized by the Hume-Rothery mechanism, characterized by the presence of a pseudogap at the Fermi level. The chemical bonding analysis demonstrates that the interactions between Ni-Zn and Ni-Ga are crucial to the structural stability.
Référence
Inorg Chem. 2026 03 3;:
