P3Ru
P3Ru is a thermodynamically stable, semiconducting phosphide of ruthenium that serves as a specialized member of the platinum-group alloy catalyst class.
About P3Ru
P3Ru is a distinct semiconducting compound within the platinum-group alloy catalyst family. Its position on the convex hull confirms its thermodynamic stability, marking it as a robust phase that maintains structural integrity under standard conditions. The material is characterized by a high degree of structural complexity, supported by extensive documentation across multiple materials databases. This combination of electronic properties and stability makes it a compelling subject for researchers investigating specialized catalytic surfaces. Its utility is grounded in the unique hybridization of ruthenium and phosphorus, which offers a different electronic landscape compared to traditional metallic catalysts. This makes it a candidate for applications where precise control over charge carrier behavior is required for chemical transformations.
Key Properties
Cross-validated computational properties for P3Ru, 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 P3Ru. 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 P3Ru, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.14 | 0.0000 | -13.700 | 5.28 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.28 |
| — | — | — | — | — | 5.71 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.33 |
| P1 (No. 1) | Triclinic | — | — | — | 4.60 |
| C2 (No. 5) | Monoclinic | — | — | — | 5.77 |
| C2 (No. 5) | Monoclinic | — | — | — | 5.01 |
| C2 (No. 5) | Monoclinic | — | — | — | 5.33 |
| — | — | — | — | — | 5.05 |
| — | — | — | — | — | 5.93 |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.09 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.99 |
Applications
Where P3Ru is used.
Frequently Asked Questions
Common questions about P3Ru, answered from cross-validated data.
What is P3Ru?
P3Ru is a thermodynamically stable, semiconducting phosphide of ruthenium that serves as a specialized member of the platinum-group alloy catalyst class.
What is P3Ru used for?
What is the band gap of P3Ru?
Is P3Ru a metal, semiconductor, or insulator?
Is P3Ru thermodynamically stable?
What is the crystal structure of P3Ru?
What is the density of P3Ru?
How many polymorphs of P3Ru are known?
What elements does P3Ru contain?
Where does the data for P3Ru come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, P3Ru occupies a unique niche compared to siblings like Ga2Ru or GeRu. While many members of this class exhibit metallic behavior, P3Ru distinguishes itself through its semiconducting nature. Unlike the more common binary intermetallics such as BaPd or LaRh, P3Ru leverages the specific bonding characteristics of phosphorus to tune its electronic environment, positioning it as a specialized alternative to the more conventional platinum-group selenides and arsenides like PdSe or As2Ir.
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.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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