Br1Cl1K2
Br1Cl1K2 is a wide-band-gap insulating halide compound that is theoretically predicted to be stable enough for experimental synthesis.
About Br1Cl1K2
Br1Cl1K2 is a potassium-based halide compound that exhibits wide-band-gap insulating behavior. Its electronic structure is characterized by a significant energy separation between the valence and conduction bands, which is typical for stable ionic insulators.
The compound is considered to be near the thermodynamic hull, suggesting that it is a viable candidate for experimental synthesis. With a diverse array of reported structural configurations, it serves as an interesting subject for studying halide lattice arrangements and stability in solid-state chemistry.
Key Properties
Cross-validated computational properties for Br1Cl1K2, 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 Br1Cl1K2, 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 | 4.49 | 0.0034 | -3.567 | 2.39 |
| P4/mmm (No. 123) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Br1Cl1K2, answered from cross-validated data.
What is Br1Cl1K2?
Br1Cl1K2 is a wide-band-gap insulating halide compound that is theoretically predicted to be stable enough for experimental synthesis.
What is the band gap of Br1Cl1K2?
Is Br1Cl1K2 a metal, semiconductor, or insulator?
Is Br1Cl1K2 thermodynamically stable?
What is the crystal structure of Br1Cl1K2?
What is the density of Br1Cl1K2?
How many polymorphs of Br1Cl1K2 are known?
What elements does Br1Cl1K2 contain?
Where does the data for Br1Cl1K2 come from?
How It Compares
As a unique halide system, Br1Cl1K2 represents a distinct structural variation within the broader family of potassium halide compounds. It functions as a specialized insulating material that provides researchers with insights into how mixed-anion environments influence the stability and electronic properties of simple ionic lattices.
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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