Li6UO6
Lithium uranate is a complex oxide containing lithium and uranium. It is primarily studied in the context of nuclear materials science and solid-state chemistry research.
Overview
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.
2.17 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 2 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 2.17 | 0.0000 | -6.771 | 4.24 |
| R-3 (No. 148) | — | — | — | — | — |
| R-3m (No. 166) | Trigonal | — | — | — | 4.04 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.21 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.15 |
| R-3m (No. 166) | — | — | — | — | — |
Uses
Applications
Where Li6UO6 is used.
Nuclear fuel researchSolid-state chemistry studiesMaterials science characterization
Reference
Frequently Asked Questions
Common questions about Li6UO6, answered from cross-validated data.
What is Li6UO6?
Lithium uranate is a complex oxide containing lithium and uranium. It is primarily studied in the context of nuclear materials science and solid-state chemistry research.
More questions
What is Li6UO6 used for?
Li6UO6 is used in nuclear fuel research, solid-state chemistry studies, and materials science characterization.
What is the band gap of Li6UO6?
Li6UO6 has a DFT-computed band gap of 2.17 eV across 6 reported structures.
Is Li6UO6 a metal, semiconductor, or insulator?
With a band gap up to 2.17 eV it is a semiconductor.
Is Li6UO6 thermodynamically stable?
Yes — Li6UO6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li6UO6?
The lowest-energy reported polymorph of Li6UO6 is trigonal symmetry, space group R-3m (No. 166).
What is the density of Li6UO6?
The computed density of the ground-state structure of Li6UO6 is 4.24 g/cm³.
How many polymorphs of Li6UO6 are known?
6 structures of Li6UO6 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Li6UO6 contain?
Li6UO6 contains Li, O, and U (3 elements).
Where does the data for Li6UO6 come from?
Li6UO6 data is cross-referenced from materials_project, jarvis, mpaloe.
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Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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