Li5CoO4
Li5CoO4 is a semiconducting lithium-rich transition-metal oxide that serves as a promising subject for experimental synthesis and energy storage research.
About Li5CoO4
Li5CoO4 is a semiconducting member of the layered lithium transition-metal oxide family. Its composition, characterized by a high lithium-to-metal ratio, places it as an intriguing candidate for research into high-capacity energy storage systems where lithium mobility is a critical factor for performance.
As a near-hull material, it is considered thermodynamically accessible for synthesis. This stability profile makes it a subject of interest for researchers seeking to expand the library of cathode materials beyond traditional stoichiometric oxides, potentially offering new pathways for ion transport and electrochemical activity.
Key Properties
Cross-validated computational properties for Li5CoO4, 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 Li5CoO4. 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 Li5CoO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.81 | 0.0000 | -1.877 | — |
| Pbca (No. 61) | orthorhombic | 1.60 | 0.0144 | -5.568 | 2.69 |
| Aea2 (No. 41) | orthorhombic | 1.51 | 0.0170 | -5.565 | 2.80 |
| Pnnm (No. 58) | orthorhombic | 1.41 | 0.0543 | -5.528 | 2.77 |
| Pbca (No. 61) | orthorhombic | 1.52 | 0.0647 | -5.518 | 2.63 |
| — | — | 1.24 | 0.0711 | -1.806 | — |
| Aea2 (No. 41) | orthorhombic | 0.00 | 0.0825 | -1.849 | — |
| Aea2 (No. 41) | orthorhombic | 0.00 | 0.1143 | -1.817 | — |
| Aea2 (No. 41) | orthorhombic | — | — | — | 2.77 |
| Aea2 (No. 41) | orthorhombic | — | — | — | 2.67 |
| Aea2 (No. 41) | orthorhombic | — | — | — | 2.77 |
Applications
Where Li5CoO4 is used.
Frequently Asked Questions
Common questions about Li5CoO4, answered from cross-validated data.
What is Li5CoO4?
Li5CoO4 is a semiconducting lithium-rich transition-metal oxide that serves as a promising subject for experimental synthesis and energy storage research.
What is Li5CoO4 used for?
What is the band gap of Li5CoO4?
Is Li5CoO4 a metal, semiconductor, or insulator?
Is Li5CoO4 thermodynamically stable?
What is the crystal structure of Li5CoO4?
What is the density of Li5CoO4?
How many polymorphs of Li5CoO4 are known?
What elements does Li5CoO4 contain?
Where does the data for Li5CoO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the broad class of lithium transition-metal oxides, Li5CoO4 occupies a distinct space compared to more conventional materials like LiCoO2 or LiNiO2. While LiCoO2 is a standard benchmark for commercial batteries, Li5CoO4 features a significantly higher lithium content, which shifts its structural and electronic properties away from the standard layered architectures found in its more common siblings.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- 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)
- 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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