MoP
molybdenum phosphide
MoP is a stable, metallic transition-metal phosphide used primarily as a catalyst in industrial chemical reactions.
About molybdenum phosphide
Molybdenum phosphide is a robust transition-metal phosphide that sits firmly on the thermodynamic convex hull, indicating high structural stability. Its metallic electronic character makes it a compelling candidate for advanced catalytic applications where efficient electron transfer is essential for performance. As one of the most extensively documented materials in its class, this compound is frequently studied for its potential to replace precious metals in industrial chemical processes. Its structural reliability and electronic profile position it as a foundational material for developing sustainable catalytic systems.
Key Properties
Cross-validated computational properties for molybdenum phosphide, aggregated across 4 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 MoP. 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 MoP, 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 | 0.0000 | -18.233 | 7.31 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.6743 | -17.559 | 6.91 |
| F-43m (No. 216) | cubic | 0.00 | 0.8943 | -17.339 | 5.26 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 6.22 |
| P2/c (No. 13) | Monoclinic | — | — | — | 4.99 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.02 |
| P1 (No. 1) | Triclinic | — | — | — | 4.13 |
| P1 (No. 1) | Triclinic | — | — | — | 6.53 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 8.55 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.56 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.30 |
| P21/m (No. 11) | Monoclinic | — | — | — | 7.29 |
Applications
Where molybdenum phosphide is used.
Frequently Asked Questions
Common questions about molybdenum phosphide, answered from cross-validated data.
What is MoP?
MoP is a stable, metallic transition-metal phosphide used primarily as a catalyst in industrial chemical reactions.
What is MoP used for?
What is the band gap of MoP?
Is MoP a metal, semiconductor, or insulator?
Is MoP thermodynamically stable?
What is the crystal structure of MoP?
What is the density of MoP?
How many polymorphs of MoP are known?
What elements does MoP contain?
Where does the data for MoP come from?
How It Compares
Within the transition-metal phosphide catalysts class.
Within the diverse family of transition-metal phosphides, MoP stands out for its exceptional thermodynamic stability compared to more complex or volatile phases like NiP2 or CoP2. While many phosphides in this group, such as Ni2P, are primarily recognized for their role in hydroprocessing, MoP is distinguished by its specific electronic configuration that provides a unique balance of durability and surface activity.
Related Compounds
Other Transition-Metal Phosphide 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.
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