Ga2Ir
Ga2Ir is a stable, metallic intermetallic compound composed of gallium and iridium that serves as a subject of study in catalytic materials science.
About Ga2Ir
Ga2Ir is a metallic intermetallic compound belonging to the platinum-group alloy catalyst class. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of gallium and iridium atoms that maintains structural integrity under standard conditions.
This material is of significant interest in materials science due to its well-documented structural diversity, with numerous reported configurations across multiple databases. Its metallic nature and stable composition make it a candidate for specialized catalytic applications where durable, transition-metal-based surfaces are required.
Key Properties
Cross-validated computational properties for Ga2Ir, aggregated across 4 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 Ga2Ir. 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 Ga2Ir, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -25.599 | 11.97 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.34 |
| P21/m (No. 11) | Monoclinic | — | — | — | 9.47 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.05 |
| P-1 (No. 2) | Triclinic | — | — | — | 9.48 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.67 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.05 |
| Cmcm (No. 63) | — | — | — | — | — |
| Pmma (No. 51) | Orthorhombic | — | — | — | 8.69 |
| Pmma (No. 51) | Orthorhombic | — | — | — | 8.18 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 14.75 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 8.91 |
Applications
Where Ga2Ir is used.
Frequently Asked Questions
Common questions about Ga2Ir, answered from cross-validated data.
What is Ga2Ir?
Ga2Ir is a stable, metallic intermetallic compound composed of gallium and iridium that serves as a subject of study in catalytic materials science.
What is Ga2Ir used for?
What is the band gap of Ga2Ir?
Is Ga2Ir a metal, semiconductor, or insulator?
Is Ga2Ir thermodynamically stable?
What is the crystal structure of Ga2Ir?
What is the density of Ga2Ir?
How many polymorphs of Ga2Ir are known?
What elements does Ga2Ir contain?
Where does the data for Ga2Ir come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse landscape of platinum-group alloys, Ga2Ir stands out for its high thermodynamic stability compared to more complex or metastable siblings like Ga2Ru or As2Ir. While many members of this class are investigated for their unique electronic properties, Ga2Ir is distinguished by its structural resilience and the breadth of its reported crystallographic data.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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