AuCl2
Gold dichloride is an inorganic compound containing gold and chlorine. It is primarily studied in the context of gold chemistry and coordination research.
AuCl
Overview
Key Properties
Cross-validated computational properties for AuCl2, 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.
0.90 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.
48
3 databases, 11 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for AuCl2, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.90 | 0.0000 | -21.280 | 5.57 |
| P-1 (No. 2) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 9.44 |
| P21/m (No. 11) | Monoclinic | — | — | — | 7.86 |
| P-1 (No. 2) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 5.27 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.52 |
| P21/m (No. 11) | Monoclinic | — | — | — | 6.19 |
| Cm (No. 8) | Monoclinic | — | — | — | 8.65 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.95 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.61 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.20 |
Uses
Applications
Where AuCl2 is used.
Chemical researchGold coordination chemistry studies
Reference
Frequently Asked Questions
Common questions about AuCl2, answered from cross-validated data.
What is AuCl2?
Gold dichloride is an inorganic compound containing gold and chlorine. It is primarily studied in the context of gold chemistry and coordination research.
More questions
What is AuCl2 used for?
AuCl2 is used in chemical research and gold coordination chemistry studies.
What is the band gap of AuCl2?
AuCl2 has a DFT-computed band gap of 0.90 eV across 48 reported structures.
Is AuCl2 a metal, semiconductor, or insulator?
With a band gap up to 0.90 eV it is a semiconductor.
Is AuCl2 thermodynamically stable?
Yes — AuCl2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of AuCl2?
The lowest-energy reported polymorph of AuCl2 is triclinic symmetry, space group P-1 (No. 2).
What is the density of AuCl2?
The computed density of the ground-state structure of AuCl2 is 5.57 g/cm³.
How many polymorphs of AuCl2 are known?
48 structures of AuCl2 are reported across 3 databases, spanning 11 distinct space groups.
What elements does AuCl2 contain?
AuCl2 contains Au and Cl (2 elements).
Where does the data for AuCl2 come from?
AuCl2 data is cross-referenced from materials_project, jarvis, mpaloe.
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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