Roy, NilanjanNilanjanRoyKumari, SarojSarojKumariSikdar, RitobrotoRitobrotoSikdarSharma, AnjaliAnjaliSharmaHarshit,HarshitGhanta, SivaprasadSivaprasadGhantaSharma, SudhanshuSudhanshuSharmaDeshpande, Parag A.Parag A.DeshpandeJana, Partha P.Partha P.Jana2025-08-312025-08-312021-04-1510.1002/ejic.2021000642-s2.0-85103282454https://d8.irins.org/handle/IITG2025/25479Single crystalline titled phase is synthesized by conventional high-temperature solid-state synthesis. Crystal structure of Ni<inf>3</inf>GaSb is re-investigated by single-crystal X-ray diffraction and energy dispersive X-ray analysis. The compound crystallizes in P6<inf>3</inf>/mmc space group, the structure can be described as an intermediate of NiSb and Ni<inf>2</inf>In structures, similar to Ni<inf>3</inf>GaAs. Electronic structure of the compound is investigated by first-principles electronic structure calculations on the ordered model of Ni<inf>3</inf>GaSb. Stability and bond analysis was done by COHP calculations. Hetero-atomic Ni−Sb and Ni−Ga interactions play a major role towards to stability of the compound, these interactions are also responsible to modify the electronic structure of the titled compound. It was tested for catalytic activity and selectivity for acetylene hydrogenation reaction. Ni<inf>3</inf>GaSb was found to be a selective catalyst with 95.53 % C<inf>2</inf>H<inf>2</inf> conversion giving 60 % selectivity towards C<inf>2</inf>H<inf>4</inf> at 550 °C.falseCrystal growth | Electronic structure | Hydrogenation | Intermetallic phases | SelectivityArticle109906821410-141815 April 20215arJournal5WOS:000632974300001