CsInI3
CsInI3 is a semiconducting ternary iodide compound that is considered a viable candidate for experimental synthesis.
About CsInI3
CsInI3 is a ternary inorganic compound composed of cesium, indium, and iodine. It exhibits semiconducting electronic properties, making it an interesting subject for materials scientists exploring new functional semiconductors.
The compound is characterized as near-hull, suggesting it is thermodynamically stable enough to be synthesized in a laboratory setting. With multiple documented structural variations, it serves as a valuable case study for researchers investigating the structural diversity of metal halide systems.
Key Properties
Cross-validated computational properties for CsInI3, 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 CsInI3, 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. |
|---|---|---|---|---|---|
| Pm (No. 6) | monoclinic | 0.00 | 0.0137 | -2.806 | 4.56 |
| P-1 (No. 2) | triclinic | 1.49 | 0.0178 | -2.801 | 3.49 |
| Fm-3m (No. 225) | cubic | 0.06 | 0.0218 | -2.797 | 4.31 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0284 | -25.352 | 4.57 |
| Fm-3m (No. 225) | Cubic | — | — | — | 4.31 |
| Fm-3m (No. 225) | Cubic | — | — | — | 4.43 |
| Fm-3m (No. 225) | Cubic | — | — | — | 4.46 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.42 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.52 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.42 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.33 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.41 |
Applications
Where CsInI3 is used.
Frequently Asked Questions
Common questions about CsInI3, answered from cross-validated data.
What is CsInI3?
CsInI3 is a semiconducting ternary iodide compound that is considered a viable candidate for experimental synthesis.
What is CsInI3 used for?
What is the band gap of CsInI3?
Is CsInI3 a metal, semiconductor, or insulator?
Is CsInI3 thermodynamically stable?
What is the crystal structure of CsInI3?
What is the density of CsInI3?
How many polymorphs of CsInI3 are known?
What elements does CsInI3 contain?
Where does the data for CsInI3 come from?
How It Compares
As a unique ternary iodide, CsInI3 occupies a distinct space within the broader landscape of halide-based semiconductors, offering a different compositional profile than more common perovskite-related structures.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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