LiCuO
LiCuO is a thermodynamically stable semiconducting lithium copper oxide used primarily in fundamental materials science research.
About LiCuO
LiCuO is a semiconducting lithium oxide that occupies a stable position on the thermodynamic convex hull. As a member of the diverse lithium oxide family, it represents a unique combination of copper and lithium chemistry that is of significant interest for fundamental solid-state research. Its structural stability makes it a compelling subject for investigating electronic behavior in transition metal-based oxides. Researchers study this compound to better understand the interplay between lithium mobility and copper oxidation states in complex lattice environments. It serves as a valuable model system for exploring the structural diversity inherent in ternary lithium-copper-oxygen systems.
Key Properties
Cross-validated computational properties for LiCuO, 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 LiCuO. 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 LiCuO, 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. |
|---|---|---|---|---|---|
| — | — | 2.02 | 0.0000 | -1.404 | — |
| I4/mmm (No. 139) | tetragonal | 1.59 | 0.0000 | -1.356 | — |
| I4/mmm (No. 139) | tetragonal | 1.44 | 0.0000 | -5.085 | 4.29 |
| — | — | 2.00 | 0.0004 | -1.404 | — |
| Cmcm (No. 63) | orthorhombic | 0.95 | 0.0955 | -4.989 | 3.74 |
| Cmcm (No. 63) | orthorhombic | 1.09 | 0.1022 | -1.253 | — |
| — | — | 0.78 | 0.2876 | -1.117 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.3951 | -0.961 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.4011 | -4.684 | 4.79 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.8019 | -0.554 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.83 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.74 |
Applications
Where LiCuO is used.
Frequently Asked Questions
Common questions about LiCuO, answered from cross-validated data.
What is LiCuO?
LiCuO is a thermodynamically stable semiconducting lithium copper oxide used primarily in fundamental materials science research.
What is LiCuO used for?
What is the band gap of LiCuO?
Is LiCuO a metal, semiconductor, or insulator?
Is LiCuO thermodynamically stable?
What is the crystal structure of LiCuO?
How many polymorphs of LiCuO are known?
What elements does LiCuO contain?
Where does the data for LiCuO come from?
How It Compares
Within the lithium oxides class.
While LiCuO is a stable ternary oxide, it occupies a distinct niche compared to high-capacity cathode materials like LiCoO2 or LiMn2O4. Unlike these widely utilized battery materials that facilitate rapid lithium-ion intercalation, LiCuO is primarily studied for its unique electronic properties and structural configurations rather than as a primary energy storage medium.
Related Compounds
Other Lithium 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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