Li6UO6
Li6UO6 is a thermodynamically stable, semiconducting lithium-uranium oxide used primarily in fundamental materials science research.
About Li6UO6
Li6UO6 is a structurally distinct member of the lithium oxide family, characterized by its semiconducting electronic nature. As a thermodynamically stable phase located on the convex hull, it represents a well-defined state within the lithium-uranium-oxygen system.
The compound is of significant interest for materials researchers studying the integration of actinides into lithium-rich oxide frameworks. Its stability and electronic properties make it a subject of investigation for understanding complex oxide formation and potential specialized electrochemical behaviors.
Key Properties
Cross-validated computational properties for Li6UO6, 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 Li6UO6. 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 Li6UO6, 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. |
|---|---|---|---|---|---|
| — | — | 3.35 | 0.0000 | -2.522 | — |
| R-3m (No. 166) | trigonal | 2.17 | 0.0000 | -6.771 | 4.24 |
| R-3m (No. 166) | trigonal | 2.16 | 0.0000 | -2.648 | — |
| R-3 (No. 148) | trigonal | 2.31 | 0.0345 | -2.614 | — |
| R-3m (No. 166) | trigonal | — | — | — | 4.23 |
| R-3m (No. 166) | trigonal | — | — | — | 4.15 |
| R-3m (No. 166) | trigonal | — | — | — | 4.21 |
| R-3m (No. 166) | trigonal | — | — | — | 4.04 |
Applications
Where Li6UO6 is used.
Frequently Asked Questions
Common questions about Li6UO6, answered from cross-validated data.
What is Li6UO6?
Li6UO6 is a thermodynamically stable, semiconducting lithium-uranium oxide used primarily in fundamental materials science research.
What is Li6UO6 used for?
What is the band gap of Li6UO6?
Is Li6UO6 a metal, semiconductor, or insulator?
Is Li6UO6 thermodynamically stable?
What is the crystal structure of Li6UO6?
What is the density of Li6UO6?
How many polymorphs of Li6UO6 are known?
What elements does Li6UO6 contain?
Where does the data for Li6UO6 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials in the lithium oxide class such as LiCoO2 or LiMn2O4, which are optimized for reversible ion intercalation, Li6UO6 serves as a more specialized structural study. While siblings like Li2O act as fundamental binary oxides, Li6UO6 demonstrates the complex coordination environments possible when incorporating heavier elements like uranium into the lithium oxide lattice.
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)
- 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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