AuCl
Gold(I) chloride · Aurous chloride
Gold(I) chloride is a binary inorganic compound consisting of gold and chlorine. It is primarily utilized as a precursor for the synthesis of other gold-based compounds and as a catalyst in various chemical transformations.
AuCl
Overview
Key Properties
Cross-validated computational properties for Gold(I) chloride, aggregated across 4 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.
1.30–1.95 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)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
104
4 databases, 19 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| I41/amd (No. 141) | tetragonal | 1.67 | 0.0000 | -28.633 | 7.50 |
| P42/ncm (No. 138) | tetragonal | 1.95 | 0.0102 | -28.623 | 7.32 |
| Cm (No. 8) | monoclinic | 1.30 | 0.2561 | -28.377 | 5.72 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.3556 | -28.277 | 7.03 |
| P1 (No. 1) | Triclinic | — | — | — | 4.59 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.88 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.87 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 12.97 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 9.16 |
| P21 (No. 4) | Monoclinic | — | — | — | 8.64 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.44 |
| C2/c (No. 15) | Monoclinic | — | — | — | 9.88 |
Uses
Applications
Where Gold(I) chloride is used.
Chemical synthesisCatalysisGold complex preparation
Reference
Frequently Asked Questions
Common questions about Gold(I) chloride, answered from cross-validated data.
What is AuCl?
Gold(I) chloride is a binary inorganic compound consisting of gold and chlorine. It is primarily utilized as a precursor for the synthesis of other gold-based compounds and as a catalyst in various chemical transformations.
More questions
What is AuCl used for?
Gold(I) chloride (AuCl) is used in chemical synthesis, catalysis, and gold complex preparation.
What is the band gap of AuCl?
Gold(I) chloride (AuCl) has a DFT-computed band gap of 1.30–1.95 eV across 104 reported structures.
Is AuCl a metal, semiconductor, or insulator?
With a band gap up to 1.95 eV it is a semiconductor.
Is AuCl thermodynamically stable?
Yes — Gold(I) chloride (AuCl) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of AuCl?
The lowest-energy reported polymorph of Gold(I) chloride (AuCl) is tetragonal symmetry, space group I41/amd (No. 141).
What is the density of AuCl?
The computed density of the ground-state structure of Gold(I) chloride (AuCl) is 7.50 g/cm³.
How many polymorphs of AuCl are known?
104 structures of AuCl are reported across 4 databases, spanning 19 distinct space groups.
What elements does AuCl contain?
Gold(I) chloride (AuCl) contains Au and Cl (2 elements).
Where does the data for AuCl come from?
AuCl data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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