LiCoPO4
Lithium cobalt phosphate · LCP
LiCoPO4 is a thermodynamically stable olivine phosphate material used primarily as a high-voltage cathode candidate for lithium-ion battery technology.
About Lithium cobalt phosphate
Lithium cobalt phosphate is a prominent member of the olivine phosphate family, characterized by its robust thermodynamic stability. As a wide-band-gap insulator, it represents a critical area of study for next-generation energy storage systems that require high operating voltages.
This compound is extensively researched for its electrochemical performance in lithium-ion batteries. Its structural integrity and stability on the convex hull make it a highly reliable candidate for advanced cathode development in demanding power applications.
Key Properties
Cross-validated computational properties for Lithium cobalt phosphate, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiCoPO4. 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 LiCoPO4, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 3.22 | 0.0000 | -7.297 | 2.99 |
| Pc (No. 7) | monoclinic | 0.86 | 0.0000 | -1.990 | — |
| Pna21 (No. 33) | orthorhombic | 3.14 | 0.0025 | -7.294 | 3.06 |
| P21/c (No. 14) | monoclinic | 0.74 | 0.0041 | -7.293 | 3.04 |
| Pca21 (No. 29) | orthorhombic | 3.15 | 0.0045 | -7.292 | 3.08 |
| Pna21 (No. 33) | orthorhombic | 3.11 | 0.0055 | -7.291 | 3.02 |
| Pca21 (No. 29) | orthorhombic | 3.15 | 0.0055 | -7.291 | 3.07 |
| R3 (No. 146) | trigonal | 2.92 | 0.0068 | -7.290 | 3.11 |
| Cc (No. 9) | monoclinic | 3.50 | 0.0086 | -7.288 | 3.05 |
| Cc (No. 9) | monoclinic | 2.52 | 0.0096 | -7.287 | 3.03 |
| I-4 (No. 82) | tetragonal | 3.20 | 0.0114 | -7.285 | 3.08 |
| — | — | 2.81 | 0.0135 | -2.294 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiCoPO4.
Applications
Where Lithium cobalt phosphate is used.
Frequently Asked Questions
Common questions about Lithium cobalt phosphate, answered from cross-validated data.
What is LiCoPO4?
LiCoPO4 is a thermodynamically stable olivine phosphate material used primarily as a high-voltage cathode candidate for lithium-ion battery technology.
What is LiCoPO4 used for?
What is the band gap of LiCoPO4?
Is LiCoPO4 a metal, semiconductor, or insulator?
Is LiCoPO4 thermodynamically stable?
What is the crystal structure of LiCoPO4?
How many polymorphs of LiCoPO4 are known?
How is LiCoPO4 synthesized?
What elements does LiCoPO4 contain?
Where does the data for LiCoPO4 come from?
How It Compares
Within the olivine phosphate cathodes class.
Within the olivine phosphate class, LiCoPO4 serves as a high-voltage counterpart to the widely utilized LiFePO4, which is known for its safer, lower-voltage profile. While LiFePO4 is the industry standard for stability and cycle life, LiCoPO4 is specifically engineered to push the energy density boundaries of the olivine architecture.
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)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
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