AuCl3
Gold(III) chloride · Auric chloride
Gold(III) chloride is a stable, semiconducting gold halide widely utilized as a versatile catalyst and chemical precursor in synthetic chemistry.
About Gold(III) chloride
Gold(III) chloride is a crystalline compound that serves as a vital precursor for the synthesis of various gold-containing materials. Its electronic character as a semiconductor and its position on the thermodynamic convex hull make it a robust and reliable reagent in chemical processes.
Due to its high reactivity and stability, this compound is widely employed in organic synthesis, particularly as a catalyst for promoting complex molecular transformations. It is frequently utilized in laboratory research to facilitate the functionalization of carbon-carbon bonds.
Key Properties
Cross-validated computational properties for Gold(III) chloride, aggregated across 5 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 AuCl3. 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 AuCl3, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.36 | 0.0000 | -2.925 | 4.52 |
| — | — | 1.26 | 0.0000 | -0.520 | — |
| P21/c (No. 14) | monoclinic | 1.12 | 0.0000 | -0.247 | — |
| — | — | 0.84 | 0.0410 | -0.479 | — |
| — | — | 0.00 | 0.1490 | -0.371 | — |
| — | — | 0.00 | 0.1535 | -0.366 | — |
| C2/m (No. 12) | monoclinic | 1.05 | 0.1741 | -0.072 | — |
| P-62m (No. 189) | hexagonal | 0.00 | 0.2138 | -0.033 | — |
| — | — | 0.00 | 0.4936 | -0.026 | — |
| — | — | 0.00 | 0.5576 | 0.038 | — |
| — | — | 0.00 | 0.8264 | 0.307 | — |
| — | — | 0.00 | 0.9720 | 0.452 | — |
Applications
Where Gold(III) chloride is used.
Frequently Asked Questions
Common questions about Gold(III) chloride, answered from cross-validated data.
What is AuCl3?
Gold(III) chloride is a stable, semiconducting gold halide widely utilized as a versatile catalyst and chemical precursor in synthetic chemistry.
What is AuCl3 used for?
What is the band gap of AuCl3?
Is AuCl3 a metal, semiconductor, or insulator?
Is AuCl3 thermodynamically stable?
What is the crystal structure of AuCl3?
What is the density of AuCl3?
How many polymorphs of AuCl3 are known?
What elements does AuCl3 contain?
Where does the data for AuCl3 come from?
How It Compares
As a primary gold halide, gold(III) chloride stands as a fundamental building block in inorganic chemistry, serving as the essential starting material for the synthesis of more complex gold-based catalysts and coordination complexes.
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)
- 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)
- 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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