MoPd
MoPd is a metallic alloy of molybdenum and palladium that serves as a subject of study within the field of platinum-group catalytic materials.
About MoPd
MoPd is a metallic alloy composed of molybdenum and palladium, belonging to the class of platinum-group alloy catalysts. Its electronic structure is characterized by a metallic nature, lacking a band gap, which is typical for materials in this conductive class.
While this compound has been identified across numerous structural reports, it is categorized as thermodynamically unstable relative to its constituent elements. Despite its position above the stability hull, its structural diversity remains a subject of interest for researchers investigating complex alloy phases.
Key Properties
Cross-validated computational properties for MoPd, 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 MoPd. 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 MoPd, 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-6m2 (No. 187) | hexagonal | 0.00 | 0.0662 | 0.035 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.1177 | -24.457 | 10.89 |
| R-3m (No. 166) | trigonal | 0.00 | 0.1221 | 0.091 | — |
| — | — | 0.00 | 0.1224 | 0.043 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.1685 | -24.406 | 10.85 |
| — | — | 0.00 | 0.1801 | 0.101 | — |
| — | — | 0.00 | 0.3158 | 0.237 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.4802 | 0.449 | — |
| — | — | 0.00 | 0.5421 | 0.463 | — |
| — | — | 0.00 | 1.1763 | 1.097 | — |
| — | — | 0.00 | 1.6243 | 1.545 | — |
| P-1 (No. 2) | triclinic | — | — | — | 10.33 |
Applications
Where MoPd is used.
Frequently Asked Questions
Common questions about MoPd, answered from cross-validated data.
What is MoPd?
MoPd is a metallic alloy of molybdenum and palladium that serves as a subject of study within the field of platinum-group catalytic materials.
What is MoPd used for?
What is the band gap of MoPd?
Is MoPd a metal, semiconductor, or insulator?
Is MoPd thermodynamically stable?
What is the crystal structure of MoPd?
What is the density of MoPd?
How many polymorphs of MoPd are known?
What elements does MoPd contain?
Where does the data for MoPd come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike more stable members of the platinum-group alloy class such as As2Pt or IrSe2, MoPd is noted for its thermodynamic instability. While many of its siblings exhibit robust structural configurations, MoPd represents a more elusive phase that highlights the diverse bonding behaviors found when pairing transition metals with platinum-group elements.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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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