Ga3Ir
Ga3Ir is a metallic intermetallic compound composed of gallium and iridium that is recognized for its structural stability and potential utility in catalytic research.
About Ga3Ir
Ga3Ir is a metallic compound belonging to the platinum-group alloy catalyst class. Its electronic structure is characterized by a lack of a band gap, consistent with its metallic nature, which is a key feature for materials involved in electron-transfer processes. The compound is considered near-hull in terms of thermodynamic stability, suggesting it is a viable candidate for experimental synthesis and characterization.
With a significant number of reported structures across multiple databases, this material is a well-documented subject in solid-state chemistry. Its composition of gallium and iridium positions it as a specialized intermetallic phase, potentially useful in catalytic environments where metallic conductivity and structural robustness are required.
Key Properties
Cross-validated computational properties for Ga3Ir, aggregated across 5 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ga3Ir. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Ga3Ir, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 0.10 | 0.0000 | -0.338 | — |
| — | — | 0.00 | 0.0000 | -0.370 | — |
| P42/mnm (No. 136) | tetragonal | 0.12 | 0.0022 | -0.335 | — |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0228 | -22.061 | 9.48 |
| — | — | 0.00 | 0.0238 | -0.346 | — |
| — | — | 0.00 | 0.2958 | -0.074 | — |
| — | — | 0.00 | 0.3023 | -0.068 | — |
| — | — | 0.00 | 0.3706 | 0.000 | — |
| — | — | 0.00 | 0.3841 | 0.014 | — |
| P1 (No. 1) | triclinic | — | — | — | 8.04 |
| P2 (No. 3) | monoclinic | — | — | — | 11.61 |
| P2 (No. 3) | monoclinic | — | — | — | 9.72 |
Applications
Where Ga3Ir is used.
Frequently Asked Questions
Common questions about Ga3Ir, answered from cross-validated data.
What is Ga3Ir?
Ga3Ir is a metallic intermetallic compound composed of gallium and iridium that is recognized for its structural stability and potential utility in catalytic research.
What is Ga3Ir used for?
What is the band gap of Ga3Ir?
Is Ga3Ir a metal, semiconductor, or insulator?
Is Ga3Ir thermodynamically stable?
What is the crystal structure of Ga3Ir?
How many polymorphs of Ga3Ir are known?
What elements does Ga3Ir contain?
Where does the data for Ga3Ir come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the broader family of platinum-group alloys, Ga3Ir occupies a distinct niche compared to compounds like Ga2Ru or As2Ir. While many members of this class exhibit varying degrees of structural complexity, Ga3Ir stands out due to its high degree of structural documentation, reflecting a stable phase space that distinguishes it from more exotic or less characterized counterparts in the group.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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