Li5ReO6
Li5ReO6 is a thermodynamically stable, semiconducting lithium oxide that is a subject of interest for its structural complexity.
About Li5ReO6
Li5ReO6 is a thermodynamically stable member of the lithium oxide family that exhibits semiconducting electronic behavior. Its position on the convex hull underscores its structural integrity and potential for research in advanced materials science.
As a complex oxide, it serves as a subject of interest for understanding lithium-rich environments. The compound is characterized by significant structural diversity, with multiple reported configurations across various databases, highlighting its complexity in solid-state chemistry.
Key Properties
Cross-validated computational properties for Li5ReO6, 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 Li5ReO6. 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 Li5ReO6, 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. |
|---|---|---|---|---|---|
| — | — | 2.48 | 0.0000 | -2.168 | — |
| C2/m (No. 12) | monoclinic | 2.20 | 0.0000 | -2.165 | — |
| C2/m (No. 12) | monoclinic | 2.16 | 0.0000 | -6.615 | 5.15 |
| P3112 (No. 151) | trigonal | 2.21 | 0.0000 | -6.615 | 5.16 |
| — | — | 2.46 | 0.0012 | -2.167 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 5.04 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.14 |
| P3112 (No. 151) | trigonal | — | — | — | 5.09 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.88 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.00 |
Applications
Where Li5ReO6 is used.
Frequently Asked Questions
Common questions about Li5ReO6, answered from cross-validated data.
What is Li5ReO6?
Li5ReO6 is a thermodynamically stable, semiconducting lithium oxide that is a subject of interest for its structural complexity.
What is Li5ReO6 used for?
What is the band gap of Li5ReO6?
Is Li5ReO6 a metal, semiconductor, or insulator?
Is Li5ReO6 thermodynamically stable?
What is the crystal structure of Li5ReO6?
How many polymorphs of Li5ReO6 are known?
What elements does Li5ReO6 contain?
Where does the data for Li5ReO6 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials LiCoO2 and LiMn2O4, which are staples in battery technology, Li5ReO6 represents a more specialized structural arrangement within the lithium oxide class. While it shares the fundamental ionic nature of Li2O, its semiconducting character and unique stoichiometry distinguish it from the more common transition metal oxides like LiNiO2.
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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