Rb3Ir
Rb3Ir is an unstable, semiconducting intermetallic compound composed of rubidium and iridium that serves as a subject for catalyst materials research.
About Rb3Ir
Rb3Ir is a distinct semiconducting compound within the family of platinum-group alloy catalysts. Its electronic nature sets it apart from typical metallic alloys, suggesting unique charge transport properties that are of significant interest in fundamental materials research.
Despite its existence in multiple structural configurations, the compound is characterized by a thermodynamic state above the hull, indicating it is likely unstable under standard conditions. This metastability makes it a compelling subject for studying phase formation and synthesis pathways in complex intermetallic systems.
Key Properties
Cross-validated computational properties for Rb3Ir, aggregated across 3 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 Rb3Ir. 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 Rb3Ir, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.41 | 0.5983 | 0.576 | — |
| — | — | 0.25 | 0.7810 | 0.781 | — |
| — | — | 0.25 | 0.7818 | 0.782 | — |
| — | — | 0.00 | 0.7882 | 0.788 | — |
| Fm-3m (No. 225) | cubic | 0.11 | 0.7906 | -2.154 | 5.14 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.7912 | -2.154 | 4.62 |
| — | — | 0.00 | 0.8993 | 0.899 | — |
| P4/mmm (No. 123) | tetragonal | — | — | — | 2.83 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 2.95 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 2.87 |
Applications
Where Rb3Ir is used.
Frequently Asked Questions
Common questions about Rb3Ir, answered from cross-validated data.
What is Rb3Ir?
Rb3Ir is an unstable, semiconducting intermetallic compound composed of rubidium and iridium that serves as a subject for catalyst materials research.
What is Rb3Ir used for?
What is the band gap of Rb3Ir?
Is Rb3Ir a metal, semiconductor, or insulator?
Is Rb3Ir thermodynamically stable?
What is the crystal structure of Rb3Ir?
How many polymorphs of Rb3Ir are known?
What elements does Rb3Ir contain?
Where does the data for Rb3Ir come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike more robust and stable platinum-group catalysts such as As2Ir or IrSe2, Rb3Ir occupies a more precarious thermodynamic position. While many of its class members are recognized for their catalytic durability, Rb3Ir is distinguished by its semiconducting behavior, which contrasts with the metallic nature typically observed in siblings like BaPd or 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)
- 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.
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