LiAuO2
Lithium gold oxide is a ternary inorganic compound containing lithium, gold, and oxygen. It is primarily studied in academic research settings for its structural properties and potential roles in solid-state chemistry.
Overview
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.
1.10–1.53 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.
10
3 databases, 2 space groups
Crystallography
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 | 1.53 | 0.0000 | -5.007 | 8.33 |
| C2/c (No. 15) | monoclinic | 1.10 | 0.0341 | -4.973 | 7.12 |
| I4122 (No. 98) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| I4122 (No. 98) | Tetragonal | — | — | — | 7.88 |
| C2/c (No. 15) | Monoclinic | — | — | — | 7.12 |
| I4122 (No. 98) | Tetragonal | — | — | — | 8.48 |
| I4122 (No. 98) | Tetragonal | — | — | — | 8.22 |
| C2/c (No. 15) | Monoclinic | — | — | — | 7.66 |
| C2/c (No. 15) | Monoclinic | — | — | — | 7.41 |
Uses
Applications
Where LiAuO2 is used.
solid-state chemistry researchmaterials science studies
Reference
Frequently Asked Questions
Common questions about LiAuO2, answered from cross-validated data.
What is LiAuO2?
Lithium gold oxide is a ternary inorganic compound containing lithium, gold, and oxygen. It is primarily studied in academic research settings for its structural properties and potential roles in solid-state chemistry.
More questions
What is LiAuO2 used for?
LiAuO2 is used in solid-state chemistry research and materials science studies.
What is the band gap of LiAuO2?
LiAuO2 has a DFT-computed band gap of 1.10–1.53 eV across 10 reported structures.
Is LiAuO2 a metal, semiconductor, or insulator?
With a band gap up to 1.53 eV it is a semiconductor.
Is LiAuO2 thermodynamically stable?
Yes — LiAuO2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of LiAuO2?
The lowest-energy reported polymorph of LiAuO2 is tetragonal symmetry, space group I4122 (No. 98).
What is the density of LiAuO2?
The computed density of the ground-state structure of LiAuO2 is 8.33 g/cm³.
How many polymorphs of LiAuO2 are known?
10 structures of LiAuO2 are reported across 3 databases, spanning 2 distinct space groups.
What elements does LiAuO2 contain?
LiAuO2 contains Au, Li, and O (3 elements).
Where does the data for LiAuO2 come from?
LiAuO2 data is cross-referenced from materials_project, jarvis, mpaloe.
Explore
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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