LiFePHO5
LiFePHO5 is a thermodynamically stable, semiconducting phosphate compound utilized in the research and development of advanced cathode materials for energy storage.
About LiFePHO5
LiFePHO5 is a complex phosphate material belonging to the olivine-related family of cathode compounds. Characterized by its semiconducting electronic nature, this material maintains robust thermodynamic stability, placing it on the convex hull of its chemical system. Its structural integrity makes it a subject of significant interest for researchers investigating ion-conducting frameworks.
As a member of the phosphate-based cathode class, it serves as a critical model for understanding how protonation and structural variations influence electrochemical behavior. Its presence in multiple structural databases highlights its importance in the ongoing effort to optimize cathode materials for next-generation energy storage applications.
Key Properties
Cross-validated computational properties for LiFePHO5, 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.
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.
Reported Structures
Lowest-energy structures reported for LiFePHO5, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.00 | 0.0000 | -7.121 | 3.17 |
| P1 (No. 1) | triclinic | 2.39 | 0.0020 | -7.119 | 3.19 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 3.17 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.24 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.38 |
Applications
Where LiFePHO5 is used.
Frequently Asked Questions
Common questions about LiFePHO5, answered from cross-validated data.
What is LiFePHO5?
LiFePHO5 is a thermodynamically stable, semiconducting phosphate compound utilized in the research and development of advanced cathode materials for energy storage.
What is LiFePHO5 used for?
What is the band gap of LiFePHO5?
Is LiFePHO5 a metal, semiconductor, or insulator?
Is LiFePHO5 thermodynamically stable?
What is the crystal structure of LiFePHO5?
What is the density of LiFePHO5?
How many polymorphs of LiFePHO5 are known?
What elements does LiFePHO5 contain?
Where does the data for LiFePHO5 come from?
How It Compares
Within the olivine phosphate cathodes class.
Within the broader class of olivine phosphate cathodes, LiFePHO5 represents a unique structural variation compared to the highly commercialized LiFePO4. While LiFePO4 is the industry standard for stable, high-capacity energy storage, LiFePHO5 offers a distinct chemical environment that differentiates it from other transition metal phosphates like LiMnPO4 and LiCoPO4, providing a specialized platform for studying ion mobility in modified phosphate lattices.
Related Compounds
Other Olivine Phosphate Cathodes 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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