MoPRu
MoPRu is a thermodynamically stable, metallic alloy composed of molybdenum, phosphorus, and ruthenium that is studied for its potential in catalytic applications.
About MoPRu
MoPRu is a metallic compound belonging to the platinum-group alloy catalyst class. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration within this group of materials. Its metallic nature suggests high electrical conductivity, which is often a critical factor for performance in electrochemical environments.
The compound is characterized by significant structural diversity, with numerous reported configurations across major materials databases. This structural richness makes it a compelling subject for researchers investigating the relationship between atomic arrangement and catalytic activity in transition metal phosphides and alloys.
Key Properties
Cross-validated computational properties for MoPRu, 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 MoPRu. 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 MoPRu, 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 | -20.707 | 9.38 |
| P-62m (No. 189) | hexagonal | 0.00 | 0.0364 | -20.671 | 9.40 |
| Pnma (No. 62) | orthorhombic | 0.00 | 1.5698 | -19.137 | 3.43 |
| P-62m (No. 189) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.90 |
| Pm (No. 6) | Monoclinic | — | — | — | 6.90 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 9.21 |
| — | — | — | — | — | 9.26 |
| P21/m (No. 11) | Monoclinic | — | — | — | 6.11 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 7.80 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 8.48 |
Applications
Where MoPRu is used.
Frequently Asked Questions
Common questions about MoPRu, answered from cross-validated data.
What is MoPRu?
MoPRu is a thermodynamically stable, metallic alloy composed of molybdenum, phosphorus, and ruthenium that is studied for its potential in catalytic applications.
What is MoPRu used for?
What is the band gap of MoPRu?
Is MoPRu a metal, semiconductor, or insulator?
Is MoPRu thermodynamically stable?
What is the crystal structure of MoPRu?
What is the density of MoPRu?
How many polymorphs of MoPRu are known?
What elements does MoPRu contain?
Where does the data for MoPRu come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, MoPRu stands out for its thermodynamic stability compared to more complex or metastable phases like P3Ru or As2Pt. While many members of this class are explored for specific surface reactivity, MoPRu offers a distinct electronic profile that differentiates it from binary systems like Ga2Ru or GeRu, providing a unique platform for studying ternary interactions in catalysis.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- 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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