Cs6I8Li2
Cs6I8Li2 is a wide-gap insulating solid composed of cesium, iodine, and lithium that is predicted to be thermodynamically accessible.
About Cs6I8Li2
Cs6I8Li2 is a complex inorganic compound composed of cesium, iodine, and lithium. As a wide-gap insulator, it exhibits electronic properties characteristic of highly stable ionic lattices, making it a subject of interest for fundamental solid-state research.
The compound is identified as being near the thermodynamic hull, which suggests that it is likely synthesizable under appropriate experimental conditions. Its structural profile contributes to the broader understanding of multi-component alkali halide frameworks.
Key Properties
Cross-validated computational properties for Cs6I8Li2, 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 Cs6I8Li2, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 3.99 | 0.0182 | -2.975 | 3.69 |
| P21/m (No. 11) | — | — | — | — | — |
| — | — | — | — | — | 2.56 |
Frequently Asked Questions
Common questions about Cs6I8Li2, answered from cross-validated data.
What is Cs6I8Li2?
Cs6I8Li2 is a wide-gap insulating solid composed of cesium, iodine, and lithium that is predicted to be thermodynamically accessible.
What is the band gap of Cs6I8Li2?
Is Cs6I8Li2 a metal, semiconductor, or insulator?
Is Cs6I8Li2 thermodynamically stable?
What is the crystal structure of Cs6I8Li2?
What is the density of Cs6I8Li2?
How many polymorphs of Cs6I8Li2 are known?
What elements does Cs6I8Li2 contain?
Where does the data for Cs6I8Li2 come from?
How It Compares
As a unique multi-component alkali halide, Cs6I8Li2 occupies a specialized niche in materials science. While many simple alkali halides are well-characterized, this compound represents a more complex stoichiometry that pushes the boundaries of conventional ionic structure-property relationships.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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