Li2CeO3
Li2CeO3 is a thermodynamically stable lithium-cerium oxide semiconductor that serves as a subject of study for its structural properties and potential applications in energy storage.
About Li2CeO3
Li2CeO3 is a thermodynamically stable member of the lithium oxide family that exhibits semiconducting electronic properties. As a material located on the convex hull, it represents a robust phase within its chemical system, drawing interest for its structural integrity and potential for electrochemical applications. Its existence across multiple databases underscores its significance as a well-documented inorganic compound. The material is primarily investigated for its role in solid-state chemistry and its potential utility in lithium-based energy storage technologies. By leveraging its stable lattice structure, researchers explore how this oxide can facilitate ion transport or serve as a precursor for more complex functional materials.
Key Properties
Cross-validated computational properties for Li2CeO3, 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 Li2CeO3. 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 Li2CeO3, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 2.35 | 0.0000 | -7.099 | 4.47 |
| C2/c (No. 15) | monoclinic | 2.18 | 0.0493 | -7.049 | 4.51 |
| Cmmm (No. 65) | orthorhombic | 2.57 | 0.0545 | -2.832 | — |
| C2/c (No. 15) | monoclinic | 2.03 | 0.0565 | -2.830 | — |
| — | — | 0.00 | 0.2614 | -2.241 | — |
| — | — | 0.00 | 0.2725 | -2.229 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 4.51 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.67 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 4.47 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.62 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 4.35 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 4.44 |
Applications
Where Li2CeO3 is used.
Frequently Asked Questions
Common questions about Li2CeO3, answered from cross-validated data.
What is Li2CeO3?
Li2CeO3 is a thermodynamically stable lithium-cerium oxide semiconductor that serves as a subject of study for its structural properties and potential applications in energy storage.
What is Li2CeO3 used for?
What is the band gap of Li2CeO3?
Is Li2CeO3 a metal, semiconductor, or insulator?
Is Li2CeO3 thermodynamically stable?
What is the crystal structure of Li2CeO3?
What is the density of Li2CeO3?
How many polymorphs of Li2CeO3 are known?
What elements does Li2CeO3 contain?
Where does the data for Li2CeO3 come from?
How It Compares
Within the lithium oxides class.
Within the diverse class of lithium oxides, Li2CeO3 occupies a distinct position compared to high-performance cathode materials like LiCoO2 or LiNiO2. While those siblings are widely utilized for their specific redox behaviors in commercial batteries, Li2CeO3 is distinguished by its unique cerium-based framework, which offers different structural and electronic characteristics compared to the transition-metal-rich oxides like Li2MnO3 or Li2TiO3.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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