FeP2
Iron diphosphide · Marcasite-type iron phosphide
FeP2 is a stable, semiconducting iron phosphide compound widely studied for its potential as a catalyst in chemical and energy-related processes.
About Iron diphosphide
Iron diphosphide is a semiconducting transition-metal phosphide that occupies a stable position on the thermodynamic convex hull. Its robust structural integrity and electronic properties make it a subject of significant interest for researchers investigating efficient catalytic materials. The compound is highly characterized, with numerous reported structures across major materials databases. This extensive data availability underscores its importance as a fundamental building block in the development of advanced phosphorus-based catalysts for energy and chemical synthesis.
Key Properties
Cross-validated computational properties for Iron diphosphide, 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 FeP2. 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 FeP2, 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. |
|---|---|---|---|---|---|
| Pnnm (No. 58) | orthorhombic | 0.43 | 0.0000 | -6.969 | 5.21 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.37 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.31 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.75 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.68 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.61 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.64 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.67 |
| Pnnm (No. 58) | Orthorhombic | — | — | — | 5.31 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.41 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.64 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.33 |
Applications
Where Iron diphosphide is used.
Frequently Asked Questions
Common questions about Iron diphosphide, answered from cross-validated data.
What is FeP2?
FeP2 is a stable, semiconducting iron phosphide compound widely studied for its potential as a catalyst in chemical and energy-related processes.
What is FeP2 used for?
What is the band gap of FeP2?
Is FeP2 a metal, semiconductor, or insulator?
Is FeP2 thermodynamically stable?
What is the crystal structure of FeP2?
What is the density of FeP2?
How many polymorphs of FeP2 are known?
What elements does FeP2 contain?
Where does the data for FeP2 come from?
How It Compares
Within the transition-metal phosphide catalysts class.
Within the diverse family of transition-metal phosphides, FeP2 serves as a key iron-based counterpart to nickel and cobalt phosphides like NiP2 and CoP2. While many members of this class, such as Ni2P or FeP, are frequently studied for their metallic or highly conductive behavior, FeP2 is distinguished by its semiconducting nature, offering a unique electronic profile for specialized catalytic environments.
Related Compounds
Other Transition-Metal Phosphide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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