Li3AuO3
Li3AuO3 is a stable, semiconducting lithium oxide compound that features gold in its structural framework.
About Li3AuO3
Li3AuO3 is a thermodynamically stable member of the lithium oxide family, characterized by its distinct semiconducting electronic nature. Its presence on the convex hull indicates a robust structural configuration that makes it a subject of significant interest in solid-state chemistry research.
As a complex oxide containing gold, this material represents a specialized niche within lithium-based compounds. Its structural diversity is highlighted by multiple reported configurations across major materials databases, reflecting its potential for nuanced electronic and chemical behavior in advanced material applications.
Key Properties
Cross-validated computational properties for Li3AuO3, 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 Li3AuO3. 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 Li3AuO3, 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. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 2.02 | 0.0000 | -1.559 | — |
| — | — | 1.92 | 0.0000 | -1.553 | — |
| P42/mnm (No. 136) | tetragonal | 1.87 | 0.0000 | -5.078 | 6.02 |
| P42/mnm (No. 136) | tetragonal | 2.02 | 0.0001 | -1.559 | — |
| P42/mnm (No. 136) | tetragonal | — | — | — | 5.86 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 5.98 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 5.66 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 5.95 |
Applications
Where Li3AuO3 is used.
Frequently Asked Questions
Common questions about Li3AuO3, answered from cross-validated data.
What is Li3AuO3?
Li3AuO3 is a stable, semiconducting lithium oxide compound that features gold in its structural framework.
What is Li3AuO3 used for?
What is the band gap of Li3AuO3?
Is Li3AuO3 a metal, semiconductor, or insulator?
Is Li3AuO3 thermodynamically stable?
What is the crystal structure of Li3AuO3?
How many polymorphs of Li3AuO3 are known?
What elements does Li3AuO3 contain?
Where does the data for Li3AuO3 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized battery cathode materials such as LiCoO2 or LiNiO2, which are optimized for high-capacity ion intercalation, Li3AuO3 occupies a more specialized role within the lithium oxide class. While siblings like Li2O serve as fundamental building blocks or electrolytes, Li3AuO3 leverages the unique electronic properties of gold to distinguish itself from the more common transition metal oxides like LiMn2O4 or Li2TiO3.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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