Li8CoO6
Li8CoO6 is a semiconducting lithium-cobalt oxide compound that is theoretically stable and serves as a research material for battery technology development.
About Li8CoO6
Li8CoO6 is a complex lithium transition-metal oxide that belongs to a class of materials essential for energy storage technologies. Characterized by its semiconducting electronic nature, this compound represents a unique structural arrangement within the oxide family, offering insights into the behavior of cobalt-based lithium systems.
As a near-hull phase, this material is considered a viable candidate for experimental synthesis. Its structural configuration provides a distinct platform for researchers investigating ion mobility and electrochemical performance in advanced battery architectures.
Key Properties
Cross-validated computational properties for Li8CoO6, 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 Li8CoO6. 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 Li8CoO6, 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. |
|---|---|---|---|---|---|
| P63cm (No. 185) | hexagonal | 1.08 | 0.0085 | -5.412 | 2.54 |
| — | — | 1.39 | 0.0512 | -1.814 | — |
| P63cm (No. 185) | hexagonal | 0.47 | 0.0533 | -1.912 | — |
| — | — | 0.59 | 0.0598 | -1.806 | — |
| P63cm (No. 185) | hexagonal | 0.53 | 0.0869 | -1.879 | — |
| P63cm (No. 185) | hexagonal | — | — | — | 2.40 |
| P63cm (No. 185) | hexagonal | — | — | — | 2.49 |
| P63cm (No. 185) | hexagonal | — | — | — | 2.51 |
Applications
Where Li8CoO6 is used.
Frequently Asked Questions
Common questions about Li8CoO6, answered from cross-validated data.
What is Li8CoO6?
Li8CoO6 is a semiconducting lithium-cobalt oxide compound that is theoretically stable and serves as a research material for battery technology development.
What is Li8CoO6 used for?
What is the band gap of Li8CoO6?
Is Li8CoO6 a metal, semiconductor, or insulator?
Is Li8CoO6 thermodynamically stable?
What is the crystal structure of Li8CoO6?
What is the density of Li8CoO6?
How many polymorphs of Li8CoO6 are known?
What elements does Li8CoO6 contain?
Where does the data for Li8CoO6 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, Li8CoO6 occupies a specialized niche compared to the widely commercialized LiCoO2. While LiCoO2 serves as the industry standard for cathode materials, Li8CoO6 offers a different stoichiometry and structural framework, positioning it as a subject of fundamental study for those exploring alternative lithium-rich or cobalt-modified compositions.
Related Compounds
Other Layered Lithium Transition-Metal Oxides 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)
- 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)
- 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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