AuCs3F6
AuCs3F6 is a metastable semiconducting fluoride containing gold and cesium that is primarily studied for its unique structural and electronic properties.
About AuCs3F6
AuCs3F6 is a complex fluoride compound featuring gold and cesium. As a semiconducting material, it represents a specialized niche within inorganic chemistry where the interplay between heavy metal cations and electronegative fluorine leads to distinct electronic behavior. The compound is characterized as metastable, indicating that its existence is sensitive to synthesis conditions. Its structural diversity, evidenced by multiple reported configurations across databases, makes it a subject of interest for fundamental solid-state research.
Key Properties
Cross-validated computational properties for AuCs3F6, 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.
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 AuCs3F6, 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 | 0.98 | 0.0715 | -16.683 | 2.83 |
| — | — | — | — | — | — |
| — | — | — | — | — | 2.59 |
Applications
Where AuCs3F6 is used.
Frequently Asked Questions
Common questions about AuCs3F6, answered from cross-validated data.
What is AuCs3F6?
AuCs3F6 is a metastable semiconducting fluoride containing gold and cesium that is primarily studied for its unique structural and electronic properties.
What is AuCs3F6 used for?
What is the band gap of AuCs3F6?
Is AuCs3F6 a metal, semiconductor, or insulator?
Is AuCs3F6 thermodynamically stable?
What is the crystal structure of AuCs3F6?
What is the density of AuCs3F6?
How many polymorphs of AuCs3F6 are known?
What elements does AuCs3F6 contain?
Where does the data for AuCs3F6 come from?
How It Compares
As a unique ternary fluoride, AuCs3F6 occupies a specialized position in materials science where gold-based halide systems are explored for their unconventional electronic states. Without direct structural analogs in this specific class, it serves as a primary reference point for understanding how gold centers integrate into complex fluoride lattices.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- alexandria — Data from alexandria.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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