I6KRb2Sc
I6KRb2Sc is a semiconducting quaternary halide compound that is theoretically stable enough to be synthesized for potential electronic applications.
About I6KRb2Sc
I6KRb2Sc is a complex quaternary halide composed of iodine, potassium, rubidium, and scandium. As a semiconducting material, it represents a unique structural arrangement within halide-based chemistry, offering potential for tunable electronic properties in solid-state devices.
Due to its near-hull thermodynamic stability, this compound is considered a promising target for experimental synthesis. Its existence across multiple structural databases highlights its significance as a subject of ongoing computational and materials science exploration.
Key Properties
Cross-validated computational properties for I6KRb2Sc, 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 I6KRb2Sc, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 2.34 | 0.0152 | -3.443 | 3.45 |
| — | — | — | — | — | 2.81 |
| — | — | — | — | — | 3.47 |
| — | — | — | — | — | — |
Applications
Where I6KRb2Sc is used.
Frequently Asked Questions
Common questions about I6KRb2Sc, answered from cross-validated data.
What is I6KRb2Sc?
I6KRb2Sc is a semiconducting quaternary halide compound that is theoretically stable enough to be synthesized for potential electronic applications.
What is I6KRb2Sc used for?
What is the band gap of I6KRb2Sc?
Is I6KRb2Sc a metal, semiconductor, or insulator?
Is I6KRb2Sc thermodynamically stable?
What is the crystal structure of I6KRb2Sc?
What is the density of I6KRb2Sc?
How many polymorphs of I6KRb2Sc are known?
What elements does I6KRb2Sc contain?
Where does the data for I6KRb2Sc come from?
How It Compares
As a quaternary halide, I6KRb2Sc occupies a specialized niche in materials science where the precise combination of alkali metals and transition metal halides dictates its electronic behavior. It serves as a distinct example of how multi-cation frameworks can be engineered to achieve semiconducting characteristics.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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