Cl2K1Na1
Cl2K1Na1 is a wide-band-gap insulating halide compound that is theoretically predicted to be stable enough for laboratory synthesis.
About Cl2K1Na1
Cl2K1Na1 is a complex halide compound characterized by its insulating electronic nature and wide-band-gap behavior. Its structural configuration suggests it functions as a stable dielectric material, making it a subject of interest for fundamental solid-state research.
Given its status as a near-hull phase, this compound is considered a viable candidate for experimental synthesis. The existence of numerous reported structures highlights its structural versatility and potential for diverse coordination environments within halide-based systems.
Key Properties
Cross-validated computational properties for Cl2K1Na1, 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 Cl2K1Na1, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 4.96 | 0.0196 | -7.559 | 2.11 |
| Imm2 (No. 44) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
Applications
Where Cl2K1Na1 is used.
Frequently Asked Questions
Common questions about Cl2K1Na1, answered from cross-validated data.
What is Cl2K1Na1?
Cl2K1Na1 is a wide-band-gap insulating halide compound that is theoretically predicted to be stable enough for laboratory synthesis.
What is Cl2K1Na1 used for?
What is the band gap of Cl2K1Na1?
Is Cl2K1Na1 a metal, semiconductor, or insulator?
Is Cl2K1Na1 thermodynamically stable?
What is the crystal structure of Cl2K1Na1?
What is the density of Cl2K1Na1?
How many polymorphs of Cl2K1Na1 are known?
What elements does Cl2K1Na1 contain?
Where does the data for Cl2K1Na1 come from?
How It Compares
As a unique halide-based compound, Cl2K1Na1 serves as an important reference point for understanding the interplay between alkali metal cations and chloride anions. It occupies a distinct position in the landscape of insulating halides, providing insight into the structural stability trends of multi-cationic salt systems.
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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