LiFePCO7
LiFePCO7 is a metastable, semiconducting phosphate compound investigated for its potential application as a cathode material in energy storage systems.
About LiFePCO7
LiFePCO7 is a complex phosphate-based material belonging to the olivine-related cathode family. Characterized by its semiconducting electronic nature, this compound represents a unique structural arrangement within the lithium-iron-phosphorus-carbon-oxygen system, offering a distinct pathway for ion transport and electrochemical activity.
As a metastable phase, LiFePCO7 is a subject of significant interest in materials science for its potential to serve as an alternative electrode architecture. Its stability profile and structural complexity make it a notable candidate for researchers investigating new pathways to optimize energy density and cycle life in next-generation battery technologies.
Key Properties
Cross-validated computational properties for LiFePCO7, aggregated across 2 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 LiFePCO7. 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 LiFePCO7, 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 | 0.03 | 0.0597 | -7.503 | 2.51 |
| P21 (No. 4) | monoclinic | 0.01 | 0.0651 | -7.498 | 2.50 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0707 | -7.492 | 2.57 |
| P1 (No. 1) | triclinic | 0.00 | 0.0711 | -7.492 | 2.57 |
| P1 (No. 1) | triclinic | 0.01 | 0.0721 | -7.491 | 2.58 |
| P1 (No. 1) | triclinic | 0.00 | 0.0721 | -7.490 | 2.57 |
| P1 (No. 1) | triclinic | 0.00 | 0.0726 | -7.490 | 2.60 |
| P1 (No. 1) | triclinic | 0.00 | 0.0733 | -7.489 | 2.60 |
| P1 (No. 1) | triclinic | 0.00 | 0.0738 | -7.489 | 2.58 |
| P1 (No. 1) | triclinic | 0.03 | 0.0743 | -7.488 | 2.60 |
| P1 (No. 1) | triclinic | 0.00 | 0.0744 | -7.488 | 2.60 |
| P1 (No. 1) | triclinic | 0.00 | 0.0769 | -7.486 | 2.62 |
Applications
Where LiFePCO7 is used.
Frequently Asked Questions
Common questions about LiFePCO7, answered from cross-validated data.
What is LiFePCO7?
LiFePCO7 is a metastable, semiconducting phosphate compound investigated for its potential application as a cathode material in energy storage systems.
What is LiFePCO7 used for?
What is the band gap of LiFePCO7?
Is LiFePCO7 a metal, semiconductor, or insulator?
Is LiFePCO7 thermodynamically stable?
What is the crystal structure of LiFePCO7?
What is the density of LiFePCO7?
How many polymorphs of LiFePCO7 are known?
What elements does LiFePCO7 contain?
Where does the data for LiFePCO7 come from?
How It Compares
Within the olivine phosphate cathodes class.
Within the broader family of olivine phosphate cathodes, LiFePCO7 occupies a specialized niche compared to the highly stable and widely utilized LiFePO4. While LiFePO4 remains the industry standard for its robust performance, LiFePCO7 offers a structurally distinct alternative that deviates from the traditional olivine framework, providing a different electronic environment than siblings like LiMnPO4 or LiCoPO4.
Related Compounds
Other Olivine Phosphate Cathodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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