MoP3
MoP3 is a metallic transition-metal phosphide known for its structural complexity and potential utility in catalytic research.
About MoP3
MoP3 is a metallic transition-metal phosphide that represents a complex structural arrangement within the molybdenum-phosphorus binary system. Its metallic electronic character suggests high conductivity, which is a desirable trait for materials intended for electrochemical applications.
Despite its thermodynamic instability relative to the ground-state hull, this compound is a subject of significant interest due to the wide variety of structural configurations reported across multiple databases. Its existence in numerous forms underscores the rich phase space of metal-rich phosphides.
Key Properties
Cross-validated computational properties for MoP3, 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 MoP3. 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 MoP3, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 0.00 | 0.4110 | 0.006 | — |
| — | — | 0.00 | 0.4600 | -0.130 | — |
| — | — | 0.00 | 0.7828 | 0.193 | — |
| — | — | 0.00 | 0.7862 | 0.196 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.7977 | -12.913 | 5.63 |
| — | — | 0.00 | 0.8400 | 0.250 | — |
| — | — | 0.00 | 1.0450 | 0.455 | — |
| P1 (No. 1) | triclinic | — | — | — | 5.22 |
| P-1 (No. 2) | triclinic | — | — | — | 3.41 |
| P1 (No. 1) | triclinic | — | — | — | 6.79 |
| P1 (No. 1) | triclinic | — | — | — | 5.89 |
| P1 (No. 1) | triclinic | — | — | — | 5.66 |
Applications
Where MoP3 is used.
Frequently Asked Questions
Common questions about MoP3, answered from cross-validated data.
What is MoP3?
MoP3 is a metallic transition-metal phosphide known for its structural complexity and potential utility in catalytic research.
What is MoP3 used for?
What is the band gap of MoP3?
Is MoP3 a metal, semiconductor, or insulator?
Is MoP3 thermodynamically stable?
What is the crystal structure of MoP3?
What is the density of MoP3?
How many polymorphs of MoP3 are known?
What elements does MoP3 contain?
Where does the data for MoP3 come from?
How It Compares
Within the transition-metal phosphide catalysts class.
Unlike the more thermodynamically robust members of the transition-metal phosphide class such as Ni2P or FeP, MoP3 occupies a more precarious position on the stability landscape. While many of its siblings like CoP2 and NiP2 are frequently investigated for their catalytic efficiency, MoP3 serves as a unique case study in the structural diversity of phosphides that exist outside the typical stability range.
Related Compounds
Other Transition-Metal Phosphide 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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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