Li4CoTeO6
Li4CoTeO6 is a stable, semiconducting layered oxide containing lithium, cobalt, and tellurium that is investigated for its potential in battery technology.
About Li4CoTeO6
Li4CoTeO6 is a complex layered lithium transition-metal oxide characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a structurally robust candidate for materials research within the lithium-based oxide family.
This compound is of significant interest for its potential in electrochemical energy storage applications. Its layered architecture provides a framework for investigating ion transport and structural integrity, making it a subject of ongoing study in the development of next-generation battery technologies.
Key Properties
Cross-validated computational properties for Li4CoTeO6, 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 Li4CoTeO6. 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 Li4CoTeO6, 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. |
|---|---|---|---|---|---|
| — | — | 2.44 | 0.0000 | -1.880 | — |
| C2 (No. 5) | monoclinic | 2.26 | 0.0000 | -5.953 | 4.43 |
| C2 (No. 5) | monoclinic | 0.00 | 0.0563 | -1.754 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 4.60 |
| C2 (No. 5) | monoclinic | — | — | — | 4.43 |
| C2 (No. 5) | monoclinic | — | — | — | 4.65 |
| C2 (No. 5) | monoclinic | — | — | — | 4.79 |
Applications
Where Li4CoTeO6 is used.
Frequently Asked Questions
Common questions about Li4CoTeO6, answered from cross-validated data.
What is Li4CoTeO6?
Li4CoTeO6 is a stable, semiconducting layered oxide containing lithium, cobalt, and tellurium that is investigated for its potential in battery technology.
What is Li4CoTeO6 used for?
What is the band gap of Li4CoTeO6?
Is Li4CoTeO6 a metal, semiconductor, or insulator?
Is Li4CoTeO6 thermodynamically stable?
What is the crystal structure of Li4CoTeO6?
What is the density of Li4CoTeO6?
How many polymorphs of Li4CoTeO6 are known?
What elements does Li4CoTeO6 contain?
Where does the data for Li4CoTeO6 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, Li4CoTeO6 occupies a distinct niche compared to more conventional cathode materials like LiCoO2. While LiCoO2 is widely utilized for its high capacity, Li4CoTeO6 offers a different structural configuration and electronic profile, providing researchers with a unique platform to explore the effects of tellurium incorporation on the stability and performance of lithium-rich oxide systems.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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