MoPt
MoPt is a thermodynamically stable metallic alloy composed of molybdenum and platinum, frequently studied for its potential in advanced catalytic applications.
About MoPt
MoPt is a metallic platinum-group alloy that occupies a stable position on the convex hull, indicating significant thermodynamic robustness. Its structural versatility is highlighted by a high number of reported configurations across major materials databases, making it a compelling subject for fundamental catalytic research. As a metallic system, it facilitates efficient electron transfer, which is a critical requirement for high-performance catalytic surfaces. The compound serves as a model for understanding how alloying molybdenum with platinum influences surface reactivity and chemical durability in harsh environments. Its stability makes it a reliable candidate for long-term industrial processes where structural integrity under reaction conditions is paramount.
Key Properties
Cross-validated computational properties for MoPt, 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 MoPt. 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 MoPt, 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. |
|---|---|---|---|---|---|
| Pmma (No. 51) | orthorhombic | 0.00 | 0.0000 | -39.138 | 15.93 |
| Pmma (No. 51) | orthorhombic | 0.00 | 0.0000 | -0.333 | — |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.1065 | -39.031 | 15.50 |
| — | — | 0.00 | 0.1127 | -0.161 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.1535 | -0.180 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.1582 | -38.980 | 15.48 |
| — | — | 0.00 | 0.1787 | -0.095 | — |
| — | — | 0.00 | 0.2153 | -0.058 | — |
| — | — | 0.00 | 0.5094 | 0.236 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.5424 | 0.209 | — |
| — | — | 0.00 | 0.9893 | 0.716 | — |
| — | — | 0.00 | 1.2510 | 0.977 | — |
Applications
Where MoPt is used.
Frequently Asked Questions
Common questions about MoPt, answered from cross-validated data.
What is MoPt?
MoPt is a thermodynamically stable metallic alloy composed of molybdenum and platinum, frequently studied for its potential in advanced catalytic applications.
What is MoPt used for?
What is the band gap of MoPt?
Is MoPt a metal, semiconductor, or insulator?
Is MoPt thermodynamically stable?
What is the crystal structure of MoPt?
What is the density of MoPt?
How many polymorphs of MoPt are known?
What elements does MoPt contain?
Where does the data for MoPt come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the class of platinum-group alloy catalysts, MoPt distinguishes itself through its exceptional thermodynamic stability compared to more complex or metastable phases like As2Ir or Ga2Ru. While many members of this group are studied for their specific geometric arrangements, MoPt benefits from a well-defined structural profile that provides a stable baseline for comparing catalytic activity against other binary systems like LaRh or BaPd.
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.
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