Cl2KRb
Cl2KRb is a wide-gap insulating ternary halide compound that is theoretically predicted to be stable enough for synthesis.
About Cl2KRb
Cl2KRb is an insulating ternary halide compound characterized by a wide electronic band gap. Its composition, involving alkali metals and chlorine, suggests a structure defined by ionic bonding typical of halide salts.
As a near-hull material, it is considered a promising candidate for experimental synthesis. Its existence in multiple reported structures indicates a rich landscape of potential crystalline arrangements that warrant further investigation for specialized applications.
Key Properties
Cross-validated computational properties for Cl2KRb, 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 Cl2KRb, 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 | 4.91 | 0.0030 | -3.696 | 2.42 |
| P4/mmm (No. 123) | tetragonal | 4.73 | 0.0759 | -3.623 | 2.68 |
| P4/mmm (No. 123) | — | — | — | — | — |
| — | — | — | — | — | 2.31 |
| — | — | — | — | — | 2.03 |
Applications
Where Cl2KRb is used.
Frequently Asked Questions
Common questions about Cl2KRb, answered from cross-validated data.
What is Cl2KRb?
Cl2KRb is a wide-gap insulating ternary halide compound that is theoretically predicted to be stable enough for synthesis.
What is Cl2KRb used for?
What is the band gap of Cl2KRb?
Is Cl2KRb a metal, semiconductor, or insulator?
Is Cl2KRb thermodynamically stable?
What is the crystal structure of Cl2KRb?
What is the density of Cl2KRb?
How many polymorphs of Cl2KRb are known?
What elements does Cl2KRb contain?
Where does the data for Cl2KRb come from?
How It Compares
As a unique ternary halide, Cl2KRb occupies a specific position in the chemical space of alkali metal chlorides. While many binary alkali halides are well-understood, this compound represents a more complex structural variant that bridges the gap between simpler salt systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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