Li6CuO4
Li6CuO4 is a metastable semiconducting lithium oxide compound studied for its unique structural properties within the lithium-copper-oxygen system.
About Li6CuO4
Li6CuO4 is a semiconducting lithium oxide that exists in a metastable state. As a member of the complex lithium-copper-oxygen system, it represents a unique structural arrangement that distinguishes it from more common, highly stable lithium oxides.
Its electronic character as a semiconductor makes it an intriguing subject for research into ion-conducting materials and potential battery electrode components. The material is characterized by its specific structural configuration, which has been documented across multiple databases.
Key Properties
Cross-validated computational properties for Li6CuO4, 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 Li6CuO4. 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 Li6CuO4, 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. |
|---|---|---|---|---|---|
| P42/nmc (No. 137) | tetragonal | 0.19 | 0.0552 | -5.045 | 2.78 |
| — | — | 3.38 | 0.0570 | -1.729 | — |
| P42/nmc (No. 137) | tetragonal | 0.13 | 0.0792 | -1.773 | — |
| P42/nmc (No. 137) | tetragonal | — | — | — | 2.92 |
| P42/nmc (No. 137) | tetragonal | — | — | — | 2.89 |
| P42/nmc (No. 137) | tetragonal | — | — | — | 2.78 |
Applications
Where Li6CuO4 is used.
Frequently Asked Questions
Common questions about Li6CuO4, answered from cross-validated data.
What is Li6CuO4?
Li6CuO4 is a metastable semiconducting lithium oxide compound studied for its unique structural properties within the lithium-copper-oxygen system.
What is Li6CuO4 used for?
What is the band gap of Li6CuO4?
Is Li6CuO4 a metal, semiconductor, or insulator?
Is Li6CuO4 thermodynamically stable?
What is the crystal structure of Li6CuO4?
What is the density of Li6CuO4?
How many polymorphs of Li6CuO4 are known?
What elements does Li6CuO4 contain?
Where does the data for Li6CuO4 come from?
How It Compares
Within the lithium oxides class.
Unlike the highly stable and widely utilized LiCoO2 or LiMn2O4, which are cornerstones of commercial battery technology, Li6CuO4 is a metastable phase that requires careful synthesis and characterization. While siblings like Li2O serve as fundamental building blocks in the class, Li6CuO4 offers a more complex, specialized structural profile that differentiates it from the more robust, industrially mature lithium transition metal oxides.
Related Compounds
Other Lithium 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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