P4Ru
P4Ru is a stable, semiconducting ruthenium phosphide compound used in the study of platinum-group alloy catalysts.
About P4Ru
P4Ru is a distinct semiconducting compound within the platinum-group alloy catalyst family. Its thermodynamic stability on the convex hull suggests a robust structural arrangement that is highly favorable for specialized chemical processes.
With extensive documentation across multiple databases, this material is recognized for its structural versatility. It serves as a critical subject for researchers investigating the electronic behaviors of ruthenium-phosphorus systems in catalytic applications.
Key Properties
Cross-validated computational properties for P4Ru, 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 P4Ru. 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 P4Ru, 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 | 1.26 | 0.0000 | -12.801 | 4.80 |
| P-1 (No. 2) | triclinic | 1.22 | 0.0000 | -0.444 | — |
| — | — | 1.14 | 0.0000 | -0.643 | — |
| P21/c (No. 14) | monoclinic | 0.80 | 0.0117 | -0.432 | — |
| P21/c (No. 14) | monoclinic | 0.73 | 0.0162 | -12.785 | 4.84 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 5.88 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 3.12 |
| Cm (No. 8) | monoclinic | — | — | — | 5.17 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.84 |
| P-1 (No. 2) | triclinic | — | — | — | 4.90 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.77 |
| Cm (No. 8) | monoclinic | — | — | — | 6.73 |
Applications
Where P4Ru is used.
Frequently Asked Questions
Common questions about P4Ru, answered from cross-validated data.
What is P4Ru?
P4Ru is a stable, semiconducting ruthenium phosphide compound used in the study of platinum-group alloy catalysts.
What is P4Ru used for?
What is the band gap of P4Ru?
Is P4Ru a metal, semiconductor, or insulator?
Is P4Ru thermodynamically stable?
What is the crystal structure of P4Ru?
What is the density of P4Ru?
How many polymorphs of P4Ru are known?
What elements does P4Ru contain?
Where does the data for P4Ru come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the broader class of platinum-group alloys, P4Ru distinguishes itself through its unique stoichiometry compared to simpler phases like P3Ru. While many members of this group, such as As2Pt or GeRu, are frequently studied for their metallic conductivity, P4Ru offers a semiconducting alternative that expands the functional range of ruthenium-based catalysts.
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)
- 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)
- 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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