Fe2PO5
This compound is an iron phosphate material characterized by its specific crystalline structure. It is primarily studied for its potential utility in electrochemical energy storage systems and as a precursor for advanced ceramic materials.
Overview
Key Properties
Cross-validated computational properties for Fe2PO5, 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.
0.13–1.13 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.
18
4 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe2PO5, 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. |
|---|---|---|---|---|---|
| I41md (No. 109) | tetragonal | 0.32 | 0.0000 | -10.495 | 4.16 |
| C2/c (No. 15) | monoclinic | 1.13 | 0.0114 | -8.063 | 3.99 |
| Pnma (No. 62) | orthorhombic | 0.45 | 0.0224 | -8.052 | 4.16 |
| C2/m (No. 12) | monoclinic | 0.13 | 0.0287 | -8.045 | 3.98 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0414 | -8.033 | 3.98 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.29 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.12 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 3.99 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.32 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.12 |
| I41/amd (No. 141) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.01 |
Uses
Applications
Where Fe2PO5 is used.
Battery electrode researchCatalysisMaterials science research
Reference
Frequently Asked Questions
Common questions about Fe2PO5, answered from cross-validated data.
What is Fe2PO5?
This compound is an iron phosphate material characterized by its specific crystalline structure. It is primarily studied for its potential utility in electrochemical energy storage systems and as a precursor for advanced ceramic materials.
More questions
What is Fe2PO5 used for?
Fe2PO5 is used in battery electrode research, catalysis, and materials science research.
What is the band gap of Fe2PO5?
Fe2PO5 has a DFT-computed band gap of 0.13–1.13 eV across 18 reported structures.
Is Fe2PO5 a metal, semiconductor, or insulator?
With a band gap up to 1.13 eV it is a semiconductor.
Is Fe2PO5 thermodynamically stable?
Yes — Fe2PO5 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Fe2PO5?
The lowest-energy reported polymorph of Fe2PO5 is tetragonal symmetry, space group I41md (No. 109).
What is the density of Fe2PO5?
The computed density of the ground-state structure of Fe2PO5 is 4.16 g/cm³.
How many polymorphs of Fe2PO5 are known?
18 structures of Fe2PO5 are reported across 4 databases, spanning 6 distinct space groups.
What elements does Fe2PO5 contain?
Fe2PO5 contains Fe, O, and P (3 elements).
Where does the data for Fe2PO5 come from?
Fe2PO5 data is cross-referenced from materials_project, mpaloe, jarvis, cod.
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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