FeP4
Iron tetraphosphide is a binary inorganic compound composed of iron and phosphorus. It is primarily studied for its potential utility as an electrode material in advanced battery technologies.
Overview
Key Properties
Cross-validated computational properties for FeP4, aggregated across 3 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.
0.80–1.07 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
21
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for FeP4, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.80 | 0.0000 | -6.396 | 4.14 |
| P21/c (No. 14) | monoclinic | 1.07 | 0.0057 | -6.391 | 4.17 |
| C2221 (No. 20) | orthorhombic | 0.83 | 0.0282 | -6.368 | 4.26 |
| C2221 (No. 20) | Orthorhombic | — | — | — | 4.32 |
| P2/m (No. 10) | Monoclinic | — | — | — | 4.47 |
| P2/m (No. 10) | Monoclinic | — | — | — | 3.35 |
| P21/c (No. 14) | Monoclinic | — | — | — | 4.18 |
| P21/c (No. 14) | Monoclinic | — | — | — | 4.23 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.67 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.13 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.26 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.09 |
Uses
Applications
Where FeP4 is used.
Lithium-ion battery researchEnergy storage materials development
Reference
Frequently Asked Questions
Common questions about FeP4, answered from cross-validated data.
What is FeP4?
Iron tetraphosphide is a binary inorganic compound composed of iron and phosphorus. It is primarily studied for its potential utility as an electrode material in advanced battery technologies.
More questions
What is FeP4 used for?
FeP4 is used in lithium-ion battery research and energy storage materials development.
What is the band gap of FeP4?
FeP4 has a DFT-computed band gap of 0.80–1.07 eV across 21 reported structures.
Is FeP4 a metal, semiconductor, or insulator?
With a band gap up to 1.07 eV it is a semiconductor.
Is FeP4 thermodynamically stable?
Yes — FeP4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of FeP4?
The lowest-energy reported polymorph of FeP4 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of FeP4?
The computed density of the ground-state structure of FeP4 is 4.14 g/cm³.
How many polymorphs of FeP4 are known?
21 structures of FeP4 are reported across 3 databases, spanning 5 distinct space groups.
What elements does FeP4 contain?
FeP4 contains Fe and P (2 elements).
Where does the data for FeP4 come from?
FeP4 data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
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).
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