AuCl
Gold(I) chloride · Aurous chloride
Gold(I) chloride is a stable, semiconducting inorganic compound primarily used as a precursor for synthesizing complex gold-based chemical materials.
About Gold(I) chloride
Gold(I) chloride is a binary inorganic compound that exists as a thermodynamically stable phase. Its electronic character as a semiconductor makes it a subject of interest for researchers investigating the fundamental behavior of noble metal halides. The compound is well-documented in structural databases, reflecting its significance in solid-state chemistry.
Beyond its structural stability, this material serves as an essential building block in gold chemistry. It is frequently employed as a starting point for the synthesis of various gold complexes, which are vital for catalytic processes and the development of specialized materials in modern chemical engineering.
Key Properties
Cross-validated computational properties for Gold(I) chloride, aggregated across 6 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 AuCl. 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 AuCl, 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. |
|---|---|---|---|---|---|
| — | — | 2.00 | 0.0000 | -0.398 | — |
| I41/amd (No. 141) | tetragonal | 1.91 | 0.0000 | -3.083 | 7.50 |
| I41/amd (No. 141) | tetragonal | 1.73 | 0.0000 | -0.186 | — |
| P42/ncm (No. 138) | tetragonal | 1.84 | 0.0099 | -0.176 | — |
| — | — | 1.95 | 0.0100 | -0.388 | — |
| P42/ncm (No. 138) | tetragonal | 1.95 | 0.0102 | -3.073 | 7.32 |
| — | — | 2.13 | 0.0505 | -0.347 | — |
| Cm (No. 8) | monoclinic | 1.30 | 0.2561 | -2.827 | 5.72 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.3028 | 0.117 | — |
| — | — | 0.00 | 0.3050 | -0.093 | — |
| — | — | 0.00 | 0.3497 | -0.048 | — |
| — | — | 0.00 | 0.3528 | -0.045 | — |
Applications
Where Gold(I) chloride is used.
Frequently Asked Questions
Common questions about Gold(I) chloride, answered from cross-validated data.
What is AuCl?
Gold(I) chloride is a stable, semiconducting inorganic compound primarily used as a precursor for synthesizing complex gold-based chemical materials.
What is AuCl used for?
What is the band gap of AuCl?
Is AuCl a metal, semiconductor, or insulator?
Is AuCl thermodynamically stable?
What is the crystal structure of AuCl?
What is the density of AuCl?
How many polymorphs of AuCl are known?
What elements does AuCl contain?
Where does the data for AuCl come from?
How It Compares
As a primary gold halide, gold(I) chloride occupies a central position in the chemistry of noble metal compounds, serving as a foundational reference point for understanding the bonding and reactivity of gold in its lower oxidation state.
Data sources & attribution
- 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)
- 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.
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