P3Ru
Ruthenium phosphide is a binary inorganic compound composed of ruthenium and phosphorus. It is primarily studied for its potential roles in catalytic processes and as a precursor material in advanced materials science research.
Overview
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.
1.14 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
41
5 databases, 8 space groups
Validation
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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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 | — | — | — | 5.20 |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.09 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.99 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.45 |
| P1 (No. 1) | Triclinic | — | — | — | 4.10 |
| P1 (No. 1) | Triclinic | — | — | — | 4.09 |
| P1 (No. 1) | Triclinic | — | — | — | 4.09 |
| Cm (No. 8) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 3.76 |
| P1 (No. 1) | Triclinic | — | — | — | 3.53 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.28 |
Uses
Applications
Where P3Ru is used.
Catalysis researchMaterials science developmentChemical synthesis precursor
Reference
Frequently Asked Questions
Common questions about P3Ru, answered from cross-validated data.
What is P3Ru?
Ruthenium phosphide is a binary inorganic compound composed of ruthenium and phosphorus. It is primarily studied for its potential roles in catalytic processes and as a precursor material in advanced materials science research.
More questions
What is P3Ru used for?
P3Ru is used in catalysis research, materials science development, and chemical synthesis precursor.
What is the band gap of P3Ru?
P3Ru has a DFT-computed band gap of 1.14 eV across 41 reported structures.
Is P3Ru a metal, semiconductor, or insulator?
With a band gap up to 1.14 eV it is a semiconductor.
Is P3Ru thermodynamically stable?
Yes — P3Ru sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of P3Ru?
The lowest-energy reported polymorph of P3Ru is triclinic symmetry, space group P-1 (No. 2).
What is the density of P3Ru?
The computed density of the ground-state structure of P3Ru is 5.28 g/cm³.
How many polymorphs of P3Ru are known?
41 structures of P3Ru are reported across 5 databases, spanning 8 distinct space groups.
What elements does P3Ru contain?
P3Ru contains P and Ru (2 elements).
Where does the data for P3Ru come from?
P3Ru data is cross-referenced from materials_project, mpaloe, jarvis, omat24, cod.
Explore
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.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- 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).
Analyze P3Ru in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →