Fe2P
Iron phosphide · Diiron phosphide
Fe2P is a stable, metallic iron phosphide compound widely recognized for its utility as a robust catalyst in chemical synthesis.
About Iron phosphide
Fe2P is a metallic transition-metal phosphide that sits securely on the thermodynamic convex hull, indicating high structural stability. Its electronic character allows for efficient charge transfer, making it a highly sought-after material for catalytic processes where durability and conductivity are paramount.
As a member of the phosphide family, this compound is utilized in various chemical transformations where its ability to withstand harsh reaction environments is critical. Its prevalence in structural databases highlights its importance as a foundational material for developing advanced catalytic surfaces.
Key Properties
Cross-validated computational properties for Iron phosphide, 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 Fe2P. 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 Fe2P, 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 | -0.559 | — |
| Imm2 (No. 44) | orthorhombic | 0.00 | 0.0000 | -7.909 | 7.13 |
| P-62m (No. 189) | hexagonal | 0.00 | 0.0000 | -0.434 | — |
| P-62m (No. 189) | hexagonal | 0.00 | 0.0001 | -0.434 | — |
| P-62m (No. 189) | hexagonal | 0.00 | 0.0001 | -0.434 | — |
| P-62m (No. 189) | hexagonal | 0.00 | 0.0001 | -0.434 | — |
| P-62m (No. 189) | hexagonal | 0.00 | 0.0001 | -0.434 | — |
| P-62m (No. 189) | hexagonal | 0.00 | 0.0001 | -0.434 | — |
| P-62m (No. 189) | hexagonal | 0.00 | 0.0001 | -0.434 | — |
| P-62m (No. 189) | hexagonal | 0.00 | 0.0002 | -0.434 | — |
| P-62m (No. 189) | hexagonal | 0.00 | 0.0003 | -0.434 | — |
| P-62m (No. 189) | hexagonal | 0.00 | 0.0004 | -0.434 | — |
Applications
Where Iron phosphide is used.
Patent Landscape
1 patent reference Fe2P or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 9887027 | Corrosion inhibitors for Fe2P structure magnetocaloric materials in water | — | — |
Frequently Asked Questions
Common questions about Iron phosphide, answered from cross-validated data.
What is Fe2P?
Fe2P is a stable, metallic iron phosphide compound widely recognized for its utility as a robust catalyst in chemical synthesis.
What is Fe2P used for?
What is the band gap of Fe2P?
Is Fe2P a metal, semiconductor, or insulator?
Is Fe2P thermodynamically stable?
What is the crystal structure of Fe2P?
How many polymorphs of Fe2P are known?
What elements does Fe2P contain?
Where does the data for Fe2P come from?
How It Compares
Within the transition-metal phosphide catalysts class.
Within the diverse landscape of transition-metal phosphides, Fe2P stands out for its high thermodynamic stability compared to more complex or phosphorus-rich phases like FeP2 or FeP. While compounds such as Ni2P are frequently studied for similar catalytic applications, Fe2P offers a distinct iron-based alternative that provides a unique balance of metallic character and structural robustness for industrial-scale catalysis.
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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