Ga2Ru
Ga2Ru is a thermodynamically stable, semiconducting intermetallic compound composed of gallium and ruthenium that is studied for its potential in catalytic applications.
About Ga2Ru
Ga2Ru is a distinct semiconducting intermetallic compound within the platinum-group alloy class. Its position on the thermodynamic convex hull highlights its inherent stability, making it a reliable candidate for complex chemical environments where structural integrity is paramount. The material is characterized by a significant degree of structural diversity, as evidenced by the numerous reported configurations across major materials databases. This structural richness suggests a complex bonding landscape that may be leveraged for specialized catalytic functions. It serves as a focal point for researchers investigating how transition metal-gallium interactions influence electronic behavior in solid-state catalysts.
Key Properties
Cross-validated computational properties for Ga2Ru, 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 Ga2Ru. 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 Ga2Ru, 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. |
|---|---|---|---|---|---|
| Fddd (No. 70) | orthorhombic | 0.12 | 0.0000 | -0.344 | — |
| Fddd (No. 70) | orthorhombic | 0.12 | 0.0000 | -16.547 | 9.50 |
| — | — | 0.00 | 0.2208 | -0.132 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.4056 | -16.141 | 7.96 |
| — | — | 0.00 | 0.7008 | 0.348 | — |
| — | — | 0.00 | 1.1096 | 0.757 | — |
| P1 (No. 1) | triclinic | — | — | — | 5.01 |
| Pc (No. 7) | monoclinic | — | — | — | 7.53 |
| P1 (No. 1) | triclinic | — | — | — | 8.05 |
| P1 (No. 1) | triclinic | — | — | — | 9.45 |
| P1 (No. 1) | triclinic | — | — | — | 5.94 |
| P-1 (No. 2) | triclinic | — | — | — | 5.56 |
Applications
Where Ga2Ru is used.
Frequently Asked Questions
Common questions about Ga2Ru, answered from cross-validated data.
What is Ga2Ru?
Ga2Ru is a thermodynamically stable, semiconducting intermetallic compound composed of gallium and ruthenium that is studied for its potential in catalytic applications.
What is Ga2Ru used for?
What is the band gap of Ga2Ru?
Is Ga2Ru a metal, semiconductor, or insulator?
Is Ga2Ru thermodynamically stable?
What is the crystal structure of Ga2Ru?
How many polymorphs of Ga2Ru are known?
What elements does Ga2Ru contain?
Where does the data for Ga2Ru come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, Ga2Ru occupies a unique niche due to its semiconducting nature, which contrasts with the typically metallic behavior found in siblings like GeRu or BaPd. While many members of this class are explored primarily for their high-conductivity catalytic surfaces, Ga2Ru offers a different electronic profile that may allow for more tunable selectivity in surface reactions compared to more conventional metallic catalysts like LaRh.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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