PRu
PRu is a thermodynamically stable, metallic platinum-group alloy used primarily in catalytic research and development.
About PRu
PRu is a metallic compound belonging to the platinum-group alloy class. Its position on the convex hull indicates it is a thermodynamically stable phase, making it a robust candidate for materials science research and industrial catalysis. The material is characterized by its metallic electronic structure, which facilitates efficient charge transfer in catalytic environments. Its structural integrity is underscored by a vast array of reported configurations across multiple databases, reflecting its significance in the study of transition metal phosphides. This compound is primarily utilized in specialized catalytic processes where stable, metallic surfaces are required to drive complex chemical transformations. Its durability and well-defined electronic properties make it a subject of interest for developing high-performance catalysts that operate under demanding conditions.
Key Properties
Cross-validated computational properties for PRu, 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 PRu. 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 PRu, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -17.822 | 8.12 |
| — | — | 0.00 | 0.0000 | -0.682 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -0.498 | — |
| — | — | 0.00 | 0.2145 | -0.468 | — |
| — | — | 0.00 | 0.2877 | -0.394 | — |
| — | — | 0.00 | 0.2922 | -0.390 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.3030 | -0.195 | — |
| — | — | 0.00 | 0.3076 | -0.374 | — |
| — | — | 0.00 | 0.3325 | -0.350 | — |
| — | — | 0.00 | 0.3510 | -0.331 | — |
| — | — | 0.00 | 0.3757 | -0.306 | — |
| — | — | 0.00 | 0.3860 | -0.296 | — |
Applications
Where PRu is used.
Frequently Asked Questions
Common questions about PRu, answered from cross-validated data.
What is PRu?
PRu is a thermodynamically stable, metallic platinum-group alloy used primarily in catalytic research and development.
What is PRu used for?
What is the band gap of PRu?
Is PRu a metal, semiconductor, or insulator?
Is PRu thermodynamically stable?
What is the crystal structure of PRu?
What is the density of PRu?
How many polymorphs of PRu are known?
What elements does PRu contain?
Where does the data for PRu come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, PRu distinguishes itself through its high thermodynamic stability compared to more complex stoichiometries like P3Ru. While many members of this class, such as As2Pt or GeRu, are studied for their specific bonding environments, PRu serves as a fundamental metallic building block that provides a reliable baseline for understanding catalytic activity in phosphorus-containing transition metal systems.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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