Li3UO4
Li3UO4 is a thermodynamically stable, semiconducting ternary oxide containing lithium, uranium, and oxygen.
About Li3UO4
Li3UO4 is a thermodynamically stable lithium oxide that exhibits semiconducting electronic properties. As a member of the complex lithium-uranium-oxygen system, it represents a specialized inorganic phase characterized by its position on the convex hull, indicating robust stability under standard conditions. The compound has been identified through multiple structural studies, highlighting its significance in fundamental materials research. Its specific electronic behavior makes it a subject of interest for those studying the intersection of actinide chemistry and lithium-ion host frameworks. While not as widely deployed as commercial battery materials, it serves as a critical reference point for understanding the structural diversity of ternary lithium oxides.
Key Properties
Cross-validated computational properties for Li3UO4, 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 Li3UO4. 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 Li3UO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.21 | 0.0000 | -2.780 | — |
| I4/mmm (No. 139) | tetragonal | 0.38 | 0.0000 | -7.550 | 6.46 |
| I4/mmm (No. 139) | tetragonal | 0.42 | 0.0092 | -2.814 | — |
| I4/mmm (No. 139) | tetragonal | — | — | — | 6.39 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 6.26 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 6.49 |
Frequently Asked Questions
Common questions about Li3UO4, answered from cross-validated data.
What is Li3UO4?
Li3UO4 is a thermodynamically stable, semiconducting ternary oxide containing lithium, uranium, and oxygen.
What is the band gap of Li3UO4?
Is Li3UO4 a metal, semiconductor, or insulator?
Is Li3UO4 thermodynamically stable?
What is the crystal structure of Li3UO4?
What is the density of Li3UO4?
How many polymorphs of Li3UO4 are known?
What elements does Li3UO4 contain?
Where does the data for Li3UO4 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials LiCoO2, LiNiO2, and LiMn2O4, which are optimized for high-capacity electrochemical cycling, Li3UO4 occupies a more niche role within the lithium oxide class. While siblings like Li2O serve as fundamental binary oxides or simple ionic conductors, Li3UO4 incorporates the heavy actinide uranium, leading to distinct electronic and structural characteristics that differentiate it from the transition-metal-based oxides commonly found in energy storage applications.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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