LiAuO2
LiAuO2 is a thermodynamically stable semiconducting oxide containing lithium and gold.
About LiAuO2
LiAuO2 is a distinct member of the lithium oxide family, characterized by its semiconducting electronic nature. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase that has been extensively documented across multiple structural databases.
This material is of significant interest in solid-state chemistry due to its unique combination of lithium, gold, and oxygen. Its stability and predictable structural behavior make it a valuable subject for researchers investigating the fundamental electronic properties of ternary lithium-based oxides.
Key Properties
Cross-validated computational properties for LiAuO2, 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 LiAuO2. 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 LiAuO2, 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. |
|---|---|---|---|---|---|
| I4122 (No. 98) | tetragonal | 1.70 | 0.0000 | -1.050 | — |
| I4122 (No. 98) | tetragonal | 1.54 | 0.0000 | -5.007 | 8.33 |
| C2/c (No. 15) | monoclinic | 1.40 | 0.0341 | -4.973 | 7.12 |
| C2/c (No. 15) | monoclinic | 1.36 | 0.0518 | -0.998 | — |
| — | — | 0.00 | 0.3674 | -0.656 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 7.12 |
| I4122 (No. 98) | tetragonal | — | — | — | 8.48 |
| C2/c (No. 15) | monoclinic | — | — | — | 7.66 |
| C2/c (No. 15) | monoclinic | — | — | — | 7.41 |
| I4122 (No. 98) | tetragonal | — | — | — | 7.88 |
| I4122 (No. 98) | tetragonal | — | — | — | 8.22 |
Applications
Where LiAuO2 is used.
Frequently Asked Questions
Common questions about LiAuO2, answered from cross-validated data.
What is LiAuO2?
LiAuO2 is a thermodynamically stable semiconducting oxide containing lithium and gold.
What is LiAuO2 used for?
What is the band gap of LiAuO2?
Is LiAuO2 a metal, semiconductor, or insulator?
Is LiAuO2 thermodynamically stable?
What is the crystal structure of LiAuO2?
How many polymorphs of LiAuO2 are known?
What elements does LiAuO2 contain?
Where does the data for LiAuO2 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials in this class, such as LiCoO2 or LiNiO2, which are primarily valued for their electrochemical activity in battery technologies, LiAuO2 serves as a more specialized structural model within the broader landscape of lithium oxides like Li2O and Li4SiO4.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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