FeP
iron monophosphide · iron phosphide
FeP is a stable, metallic iron phosphide compound widely studied as an efficient catalyst for electrochemical energy conversion.
About iron monophosphide
FeP is a robust transition-metal phosphide that sits firmly on the thermodynamic convex hull, indicating exceptional structural stability. As a metallic conductor, it facilitates efficient electron transfer, which is a critical requirement for high-performance catalytic processes in electrochemical systems. Its structural versatility is highlighted by the vast number of reported configurations across major materials databases, cementing its status as a foundational material in inorganic chemistry. The compound is primarily utilized in energy conversion technologies, where its ability to mediate complex chemical reactions is highly valued. By providing a stable and conductive platform for surface reactions, it serves as a key material for developing sustainable energy solutions, particularly in the evolution of hydrogen and oxygen from aqueous electrolytes.
Key Properties
Cross-validated computational properties for iron monophosphide, 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 FeP. 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 FeP, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.729 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -7.540 | 6.37 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -0.585 | — |
| — | — | 0.00 | 0.1880 | -0.541 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.3632 | -0.222 | — |
| — | — | 0.00 | 0.3666 | -0.363 | — |
| — | — | 0.00 | 0.3722 | -0.357 | — |
| — | — | 0.00 | 0.3918 | -0.337 | — |
| — | — | 0.00 | 0.4234 | -0.306 | — |
| — | — | 0.00 | 0.4236 | -0.306 | — |
| — | — | 0.00 | 0.4705 | -0.259 | — |
| — | — | 0.00 | 0.5425 | -0.187 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting FeP.
Applications
Where iron monophosphide is used.
Frequently Asked Questions
Common questions about iron monophosphide, answered from cross-validated data.
What is FeP?
FeP is a stable, metallic iron phosphide compound widely studied as an efficient catalyst for electrochemical energy conversion.
What is FeP used for?
What is the band gap of FeP?
Is FeP a metal, semiconductor, or insulator?
Is FeP thermodynamically stable?
What is the crystal structure of FeP?
What is the density of FeP?
How many polymorphs of FeP are known?
How is FeP synthesized?
What elements does FeP contain?
Where does the data for FeP come from?
How It Compares
Within the transition-metal phosphide catalysts class.
Within the diverse family of transition-metal phosphides, FeP stands out as a highly stable monophosphide compared to more complex polyphosphides like FeP2 or CoP2. While its metallic nature is shared with other phosphides such as Ni2P, FeP provides a distinct electronic environment that influences its specific catalytic activity, making it a frequent point of comparison for researchers optimizing transition-metal-based electrocatalysts.
Related Compounds
Other Transition-Metal Phosphide Catalysts in the database.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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