Fe3P
iron phosphide · schreibersite
Fe3P is a metallic, thermodynamically stable iron phosphide used primarily as a catalyst in chemical and electrochemical processes.
About iron phosphide
Fe3P is a metallic iron phosphide that exists as a thermodynamically stable phase on the convex hull. Its robust structural integrity and electronic properties make it a subject of significant interest in materials science, particularly for researchers investigating efficient catalytic pathways.
As a member of the transition-metal phosphide family, this compound is valued for its ability to facilitate complex chemical reactions. Its metallic nature allows for excellent charge transfer, which is essential for its role in industrial and electrochemical catalysis.
Key Properties
Cross-validated computational properties for iron 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 Fe3P. 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 Fe3P, 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 | -0.426 | — |
| I-4 (No. 82) | tetragonal | 0.00 | 0.0000 | -8.061 | 7.26 |
| — | — | 0.00 | 0.1470 | -0.279 | — |
| I-4 (No. 82) | tetragonal | 0.00 | 0.1969 | -0.130 | — |
| I-4 (No. 82) | tetragonal | 0.00 | 0.1970 | -0.130 | — |
| — | — | 0.00 | 0.2128 | -0.213 | — |
| — | — | 0.00 | 0.2158 | -0.210 | — |
| — | — | 0.00 | 0.2507 | -0.175 | — |
| I-4 (No. 82) | tetragonal | — | — | — | 7.22 |
| I-4 (No. 82) | tetragonal | — | — | — | 7.20 |
| Cm (No. 8) | monoclinic | — | — | — | 5.31 |
| P21 (No. 4) | monoclinic | — | — | — | 3.30 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Fe3P.
Applications
Where iron phosphide is used.
Frequently Asked Questions
Common questions about iron phosphide, answered from cross-validated data.
What is Fe3P?
Fe3P is a metallic, thermodynamically stable iron phosphide used primarily as a catalyst in chemical and electrochemical processes.
What is Fe3P used for?
What is the band gap of Fe3P?
Is Fe3P a metal, semiconductor, or insulator?
Is Fe3P thermodynamically stable?
What is the crystal structure of Fe3P?
What is the density of Fe3P?
How many polymorphs of Fe3P are known?
How is Fe3P synthesized?
What elements does Fe3P contain?
Where does the data for Fe3P come from?
How It Compares
Within the transition-metal phosphide catalysts class.
Within the diverse family of transition-metal phosphides, Fe3P stands out for its high thermodynamic stability compared to more complex or phosphorus-rich phases like FeP2 or CoP2. While many phosphides in this class are explored for their specific stoichiometry-dependent activity, Fe3P is recognized as a fundamental building block in the study of iron-based catalysts.
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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