LiUO3
LiUO3 is a stable, semiconducting lithium-uranium oxide used primarily in fundamental materials science research.
About LiUO3
LiUO3 is a thermodynamically stable lithium oxide that exhibits semiconducting electronic behavior. As a member of the complex lithium-uranium oxide family, it represents a unique intersection of actinide chemistry and lithium-based inorganic materials. Its presence on the convex hull suggests a robust structural configuration that is of significant interest for fundamental solid-state studies.
Researchers analyze this compound to better understand the interplay between uranium oxidation states and lithium mobility within a crystalline lattice. Given the data richness surrounding its various structural arrangements, LiUO3 serves as a valuable model system for exploring how heavy elements influence the electronic properties of lithium-containing oxides.
Key Properties
Cross-validated computational properties for LiUO3, 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 LiUO3. 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 LiUO3, 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. |
|---|---|---|---|---|---|
| — | — | 3.27 | 0.0000 | -3.146 | — |
| R3c (No. 161) | trigonal | 0.51 | 0.0000 | -3.152 | — |
| R3c (No. 161) | trigonal | 0.44 | 0.0000 | -8.957 | 7.67 |
| — | — | 3.28 | 0.0002 | -3.146 | — |
| — | — | 3.08 | 0.0336 | -3.113 | — |
| — | — | 2.26 | 0.0992 | -3.047 | — |
| — | — | 3.16 | 0.1078 | -3.039 | — |
| — | — | 3.24 | 0.1527 | -2.994 | — |
| Amm2 (No. 38) | orthorhombic | 0.39 | 0.2080 | -8.749 | 5.86 |
| Pm-3m (No. 221) | cubic | 0.42 | 0.2090 | -8.748 | 6.22 |
| — | — | 3.24 | 0.2217 | -2.925 | — |
| — | — | 3.24 | 0.2275 | -2.919 | — |
Applications
Where LiUO3 is used.
Frequently Asked Questions
Common questions about LiUO3, answered from cross-validated data.
What is LiUO3?
LiUO3 is a stable, semiconducting lithium-uranium oxide used primarily in fundamental materials science research.
What is LiUO3 used for?
What is the band gap of LiUO3?
Is LiUO3 a metal, semiconductor, or insulator?
Is LiUO3 thermodynamically stable?
What is the crystal structure of LiUO3?
How many polymorphs of LiUO3 are known?
What elements does LiUO3 contain?
Where does the data for LiUO3 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials LiCoO2 and LiNiO2, which are optimized for high-capacity electrochemical energy storage, LiUO3 is primarily studied for its distinct electronic character and structural stability. While compounds like Li2O serve as simple ionic conductors, LiUO3 offers a more complex electronic environment due to the presence of uranium, positioning it as a specialized material rather than a conventional battery component.
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.
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