K3AuF6
K3AuF6 is a semiconducting potassium gold fluoride compound that exhibits metastable characteristics.
About K3AuF6
K3AuF6 is a complex fluoride compound featuring gold in a high oxidation state coordinated by fluorine atoms. As a semiconducting material, it represents an intriguing subject for researchers studying the electronic properties of noble metal halides. Its existence within multiple structural databases highlights the complexity of its coordination environment.
Due to its position above the thermodynamic hull, this compound is considered metastable, which poses challenges for synthesis and long-term stability. Understanding the structural nuances of this material is essential for advancing the fundamental chemistry of gold-based inorganic compounds.
Key Properties
Cross-validated computational properties for K3AuF6, 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 K3AuF6, 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 | 1.03 | 0.1127 | -4.114 | 2.27 |
| Fm-3m (No. 225) | cubic | 0.73 | 0.1243 | -4.102 | 3.56 |
| Fm-3m (No. 225) | — | — | — | — | — |
| Fm-3m (No. 225) | Cubic | — | — | — | 3.56 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.36 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.27 |
| Fm-3m (No. 225) | Cubic | — | — | — | 3.72 |
| Fm-3m (No. 225) | Cubic | — | — | — | 3.74 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.32 |
Frequently Asked Questions
Common questions about K3AuF6, answered from cross-validated data.
What is K3AuF6?
K3AuF6 is a semiconducting potassium gold fluoride compound that exhibits metastable characteristics.
What is the band gap of K3AuF6?
Is K3AuF6 a metal, semiconductor, or insulator?
Is K3AuF6 thermodynamically stable?
What is the crystal structure of K3AuF6?
What is the density of K3AuF6?
How many polymorphs of K3AuF6 are known?
What elements does K3AuF6 contain?
Where does the data for K3AuF6 come from?
How It Compares
As a specialized gold-fluoride complex, K3AuF6 occupies a unique niche in inorganic chemistry. Unlike more common alkali metal halides, its complex coordination geometry and electronic behavior distinguish it as a specialized material requiring precise conditions for characterization.
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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