Li5AuO4
Li5AuO4 is a stable, semiconducting lithium oxide compound that serves as an important subject for structural and electronic materials research.
About Li5AuO4
Li5AuO4 is a 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 robust configuration within the chemical space of lithium-based ternary oxides.
This compound is of significant interest in materials science due to its structural diversity, with numerous reported configurations across major databases. Its stability and electronic properties make it a valuable subject for fundamental studies regarding gold-containing lithium oxides and their potential for specialized electronic applications.
Key Properties
Cross-validated computational properties for Li5AuO4, 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 Li5AuO4. 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 Li5AuO4, 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. |
|---|---|---|---|---|---|
| Fddd (No. 70) | orthorhombic | 2.58 | 0.0000 | -5.066 | 4.88 |
| C2/m (No. 12) | monoclinic | 2.51 | 0.0002 | -5.066 | 4.87 |
| C2/m (No. 12) | monoclinic | 2.21 | 0.0718 | -1.646 | — |
| P-1 (No. 2) | triclinic | 2.13 | 0.0831 | -4.983 | 5.04 |
| — | — | 0.00 | 0.1712 | -1.510 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 2.8273 | -2.239 | 4.59 |
| P-1 (No. 2) | triclinic | — | — | — | 5.22 |
| P-1 (No. 2) | triclinic | — | — | — | 5.04 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.59 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.83 |
| P-1 (No. 2) | triclinic | — | — | — | 5.18 |
| Fddd (No. 70) | orthorhombic | — | — | — | 4.78 |
Applications
Where Li5AuO4 is used.
Frequently Asked Questions
Common questions about Li5AuO4, answered from cross-validated data.
What is Li5AuO4?
Li5AuO4 is a stable, semiconducting lithium oxide compound that serves as an important subject for structural and electronic materials research.
What is Li5AuO4 used for?
What is the band gap of Li5AuO4?
Is Li5AuO4 a metal, semiconductor, or insulator?
Is Li5AuO4 thermodynamically stable?
What is the crystal structure of Li5AuO4?
What is the density of Li5AuO4?
How many polymorphs of Li5AuO4 are known?
What elements does Li5AuO4 contain?
Where does the data for Li5AuO4 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials LiCoO2 and LiMn2O4, which are primarily valued for their electrochemical performance in batteries, Li5AuO4 occupies a more niche position within the lithium oxide class. While Li2O serves as a fundamental building block and Li4SiO4 is frequently studied for its ionic conductivity, Li5AuO4 stands out for its unique inclusion of gold, offering a different electronic profile compared to the transition-metal-heavy siblings like LiNiO2.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- 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)
- 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.
- 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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