Fe3PO7
This compound is an iron-based phosphate material studied for its electrochemical properties. It is primarily investigated as a potential electrode material for advanced energy storage systems.
Overview
Key Properties
Cross-validated computational properties for Fe3PO7, 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.
2.17 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.
0.062 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Fe3PO7, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 2.17 | 0.0618 | -7.948 | 3.85 |
| R3m (No. 160) | — | — | — | — | — |
| R3m (No. 160) | Trigonal | — | — | — | 3.85 |
| R3m (No. 160) | Trigonal | — | — | — | 4.14 |
| R3m (No. 160) | Trigonal | — | — | — | 3.97 |
Uses
Applications
Where Fe3PO7 is used.
Lithium-ion battery researchElectrochemical energy storageMaterials science research
Reference
Frequently Asked Questions
Common questions about Fe3PO7, answered from cross-validated data.
What is Fe3PO7?
This compound is an iron-based phosphate material studied for its electrochemical properties. It is primarily investigated as a potential electrode material for advanced energy storage systems.
More questions
What is Fe3PO7 used for?
Fe3PO7 is used in lithium-ion battery research, electrochemical energy storage, and materials science research.
What is the band gap of Fe3PO7?
Fe3PO7 has a DFT-computed band gap of 2.17 eV across 5 reported structures.
Is Fe3PO7 a metal, semiconductor, or insulator?
With a band gap up to 2.17 eV it is a semiconductor.
Is Fe3PO7 thermodynamically stable?
Fe3PO7 has a lowest energy above hull of 0.062 eV/atom (metastable).
What is the crystal structure of Fe3PO7?
The lowest-energy reported polymorph of Fe3PO7 is trigonal symmetry, space group R3m (No. 160).
What is the density of Fe3PO7?
The computed density of the ground-state structure of Fe3PO7 is 3.85 g/cm³.
How many polymorphs of Fe3PO7 are known?
5 structures of Fe3PO7 are reported across 3 databases, spanning 1 distinct space group.
What elements does Fe3PO7 contain?
Fe3PO7 contains Fe, O, and P (3 elements).
Where does the data for Fe3PO7 come from?
Fe3PO7 data is cross-referenced from materials_project, jarvis, mpaloe.
Explore
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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