AuCl2
AuCl2 is a stable, semiconducting inorganic compound composed of gold and chlorine.
About AuCl2
AuCl2 is a gold-based chloride compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement of gold and chlorine atoms that maintains integrity under standard conditions. Its stability and electronic profile make it a subject of interest for fundamental studies in inorganic chemistry and materials synthesis. The compound has been extensively documented, with numerous structural variations reported across major materials databases, reflecting its significance in solid-state research. These structural insights provide a foundation for understanding how gold-halogen interactions influence the electronic properties of the resulting lattice.
Key Properties
Cross-validated computational properties for AuCl2, 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 AuCl2. 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 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 | 0.91 | 0.0000 | -2.984 | 5.57 |
| — | — | 0.82 | 0.0000 | -0.486 | — |
| P-1 (No. 2) | triclinic | 0.74 | 0.0000 | -0.241 | — |
| P-1 (No. 2) | triclinic | 0.74 | 0.0000 | -0.241 | — |
| — | — | 0.00 | 0.0489 | -0.438 | — |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0735 | -0.168 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.0917 | -0.150 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.5711 | 0.330 | — |
| — | — | 0.00 | 1.1442 | 0.658 | — |
| Cm (No. 8) | monoclinic | — | — | — | 7.77 |
| P-1 (No. 2) | triclinic | — | — | — | 5.10 |
| P-1 (No. 2) | triclinic | — | — | — | 9.39 |
Applications
Where AuCl2 is used.
Frequently Asked Questions
Common questions about AuCl2, answered from cross-validated data.
What is AuCl2?
AuCl2 is a stable, semiconducting inorganic compound composed of gold and chlorine.
What is AuCl2 used for?
What is the band gap of AuCl2?
Is AuCl2 a metal, semiconductor, or insulator?
Is AuCl2 thermodynamically stable?
What is the crystal structure of AuCl2?
What is the density of AuCl2?
How many polymorphs of AuCl2 are known?
What elements does AuCl2 contain?
Where does the data for AuCl2 come from?
How It Compares
As a unique gold chloride, AuCl2 occupies a distinct position in the landscape of binary gold halides. While it shares the fundamental elemental components of other gold-chlorine systems, its specific stoichiometry and structural stability distinguish it as a discrete phase that does not readily transition into other common gold chloride configurations, marking it as a critical reference point for researchers investigating gold-based semiconductors.
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.
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