Ga3Ru
Ga3Ru is a thermodynamically stable semiconducting intermetallic compound composed of gallium and ruthenium.
About Ga3Ru
Ga3Ru is a distinct member of the platinum-group alloy catalyst family, characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within its binary system. Its stability and electronic properties make it a subject of significant interest for researchers investigating catalytic performance and fundamental material behavior.
With numerous reported structures across multiple databases, this compound is a well-documented material in the field of intermetallic chemistry. Its unique arrangement of gallium and ruthenium atoms provides a specific electronic environment that differentiates it from more metallic or highly conductive alloys within the same class.
Key Properties
Cross-validated computational properties for Ga3Ru, 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 Ga3Ru. 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 Ga3Ru, 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. |
|---|---|---|---|---|---|
| — | — | 0.64 | 0.0000 | -0.379 | — |
| P42/mnm (No. 136) | tetragonal | 0.49 | 0.0000 | -0.358 | — |
| P42/mnm (No. 136) | tetragonal | 0.39 | 0.0000 | -15.339 | 7.32 |
| P42/mnm (No. 136) | tetragonal | 0.48 | 0.0012 | -0.357 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.2113 | -0.147 | — |
| — | — | 0.00 | 0.2626 | -0.117 | — |
| — | — | 0.00 | 0.3069 | -0.073 | — |
| — | — | 0.00 | 0.3858 | 0.006 | — |
| — | — | 0.00 | 0.5100 | 0.131 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.69 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.70 |
| P-1 (No. 2) | triclinic | — | — | — | 4.55 |
Applications
Where Ga3Ru is used.
Frequently Asked Questions
Common questions about Ga3Ru, answered from cross-validated data.
What is Ga3Ru?
Ga3Ru is a thermodynamically stable semiconducting intermetallic compound composed of gallium and ruthenium.
What is Ga3Ru used for?
What is the band gap of Ga3Ru?
Is Ga3Ru a metal, semiconductor, or insulator?
Is Ga3Ru thermodynamically stable?
What is the crystal structure of Ga3Ru?
How many polymorphs of Ga3Ru are known?
What elements does Ga3Ru contain?
Where does the data for Ga3Ru come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike many of its counterparts in the platinum-group alloy class, such as the more metallic GeRu or the complex IrSe2, Ga3Ru maintains a distinct semiconducting character. While it shares the structural diversity common to this class, its position on the convex hull ensures a level of thermodynamic stability that makes it a reliable reference point when compared to less stable or more reactive siblings like BaPd.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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