CoP3
CoP3 is a thermodynamically stable, metallic cobalt phosphide used primarily as a catalyst in chemical synthesis.
About CoP3
CoP3 is a metallic transition-metal phosphide that occupies a stable position on the thermodynamic convex hull. Its robust structural integrity and electronic conductivity make it a subject of significant interest within the field of inorganic materials science.
As a member of the phosphide catalyst class, this compound is primarily investigated for its potential to facilitate complex chemical transformations. Its metallic nature allows for efficient charge transport, which is a critical requirement for high-performance catalytic applications in energy conversion and industrial synthesis.
Key Properties
Cross-validated computational properties for CoP3, aggregated across 6 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 CoP3. 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 CoP3, 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. |
|---|---|---|---|---|---|
| Im-3 (No. 204) | cubic | 0.00 | 0.0000 | -0.493 | — |
| — | — | 0.00 | 0.0000 | -0.686 | — |
| Im-3 (No. 204) | cubic | 0.00 | 0.0000 | -10.555 | 4.45 |
| Cm (No. 8) | monoclinic | 0.00 | 0.4310 | -0.062 | — |
| — | — | 0.00 | 0.6601 | -0.026 | — |
| — | — | 0.00 | 1.0215 | 0.335 | — |
| — | — | 0.00 | 1.0804 | 0.394 | — |
| — | — | 0.00 | 1.0930 | 0.407 | — |
| Pm (No. 6) | monoclinic | — | — | — | 4.76 |
| Pm (No. 6) | monoclinic | — | — | — | 3.57 |
| P1 (No. 1) | triclinic | — | — | — | 5.17 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.67 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CoP3.
Applications
Where CoP3 is used.
Frequently Asked Questions
Common questions about CoP3, answered from cross-validated data.
What is CoP3?
CoP3 is a thermodynamically stable, metallic cobalt phosphide used primarily as a catalyst in chemical synthesis.
What is CoP3 used for?
What is the band gap of CoP3?
Is CoP3 a metal, semiconductor, or insulator?
Is CoP3 thermodynamically stable?
What is the crystal structure of CoP3?
How many polymorphs of CoP3 are known?
How is CoP3 synthesized?
What elements does CoP3 contain?
Where does the data for CoP3 come from?
How It Compares
Within the transition-metal phosphide catalysts class.
Within the diverse family of transition-metal phosphides, CoP3 distinguishes itself through its specific stoichiometry and high thermodynamic stability compared to siblings like Ni2P and FeP. While many phosphides in this class, such as NiP2 or CuP2, are extensively studied for their varying electronic behaviors, CoP3 remains a key reference point for understanding the relationship between phosphorus-rich environments and metallic conductivity in cobalt-based systems.
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.
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