Au2Cl6Cs2
Au2Cl6Cs2 is a thermodynamically stable semiconducting compound containing gold, chlorine, and cesium.
About Au2Cl6Cs2
Au2Cl6Cs2 is a distinct inorganic compound composed of gold, chlorine, and cesium. As a thermodynamically stable material situated on the convex hull, it represents a robust phase within its chemical system, offering a reliable structural framework for further investigation. Its electronic character as a semiconductor makes it an intriguing candidate for specialized electronic and optoelectronic research, where controlled charge transport is essential. The compound is characterized by a significant number of reported structural variations, suggesting a versatile coordination environment that can be tuned through synthesis conditions. This structural diversity is a key factor in its utility for materials science studies focused on gold-based halide architectures.
Key Properties
Cross-validated computational properties for Au2Cl6Cs2, aggregated across 2 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.
Reported Structures
Lowest-energy structures reported for Au2Cl6Cs2, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.54 | 0.0000 | -20.024 | 4.74 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0706 | -19.954 | 5.13 |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
Applications
Where Au2Cl6Cs2 is used.
Frequently Asked Questions
Common questions about Au2Cl6Cs2, answered from cross-validated data.
What is Au2Cl6Cs2?
Au2Cl6Cs2 is a thermodynamically stable semiconducting compound containing gold, chlorine, and cesium.
What is Au2Cl6Cs2 used for?
What is the band gap of Au2Cl6Cs2?
Is Au2Cl6Cs2 a metal, semiconductor, or insulator?
Is Au2Cl6Cs2 thermodynamically stable?
What is the crystal structure of Au2Cl6Cs2?
What is the density of Au2Cl6Cs2?
How many polymorphs of Au2Cl6Cs2 are known?
What elements does Au2Cl6Cs2 contain?
Where does the data for Au2Cl6Cs2 come from?
How It Compares
As a unique inorganic phase, Au2Cl6Cs2 serves as a foundational example of gold-halide chemistry. It occupies a stable position in its compositional space, providing a benchmark for understanding the electronic and structural behavior of complex gold-containing salts.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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