Li2UO4
Li2UO4 is a stable, semiconducting lithium uranium oxide used primarily in fundamental materials science research.
About Li2UO4
Li2UO4 is a thermodynamically stable lithium oxide that exhibits semiconducting electronic behavior. As a member of the complex lithium-uranium-oxygen system, it represents a specialized phase within the broader family of lithium-based oxides, characterized by its favorable position on the convex hull.
The material has been subject to significant structural investigation, with multiple reported configurations across major materials databases. Its unique electronic properties and stability make it a subject of interest for researchers studying the fundamental physics of actinide-containing lithium compounds.
Key Properties
Cross-validated computational properties for Li2UO4, 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 Li2UO4. 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 Li2UO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.15 | 0.0000 | -2.838 | — |
| Pnma (No. 62) | orthorhombic | 2.22 | 0.0000 | -2.950 | — |
| Pnma (No. 62) | orthorhombic | 2.10 | 0.0000 | -8.129 | 6.49 |
| I4/mmm (No. 139) | tetragonal | 2.07 | 0.1850 | -7.944 | 5.23 |
| — | — | 3.20 | 0.1983 | -2.640 | — |
| I4/mmm (No. 139) | tetragonal | 2.23 | 0.2195 | -2.730 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.39 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.35 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.46 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.52 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.23 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.32 |
Applications
Where Li2UO4 is used.
Frequently Asked Questions
Common questions about Li2UO4, answered from cross-validated data.
What is Li2UO4?
Li2UO4 is a stable, semiconducting lithium uranium oxide used primarily in fundamental materials science research.
What is Li2UO4 used for?
What is the band gap of Li2UO4?
Is Li2UO4 a metal, semiconductor, or insulator?
Is Li2UO4 thermodynamically stable?
What is the crystal structure of Li2UO4?
How many polymorphs of Li2UO4 are known?
What elements does Li2UO4 contain?
Where does the data for Li2UO4 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized battery cathode materials in its class such as LiCoO2, LiNiO2, or LiMn2O4, which are optimized for high-capacity electrochemical cycling, Li2UO4 serves a more niche role within the lithium oxide family. While simple oxides like Li2O provide foundational structural motifs, Li2UO4 demonstrates the complexity achievable when incorporating heavy actinides into the lithium-oxygen framework.
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)
- 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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