CsI4
CsI4 is a thermodynamically stable, semiconducting compound formed from cesium and iodine that is frequently studied for its complex structural arrangements.
About CsI4
CsI4 is a thermodynamically stable compound composed of cesium and iodine. As a member of the polyiodide family, it exhibits semiconducting electronic characteristics that make it an interesting subject for solid-state research. Its position on the convex hull indicates a favorable energetic state, suggesting structural robustness under standard conditions.
The material has been extensively characterized across multiple structural configurations, reflecting its complex bonding nature. Its ability to maintain stability while incorporating high iodine content is a key feature that distinguishes it within the broader landscape of alkali metal halides and polyiodides.
Key Properties
Cross-validated computational properties for CsI4, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CsI4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for CsI4, 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/c (No. 14) | monoclinic | 1.78 | 0.0000 | -2.377 | 4.33 |
| No. 0 | unknown | — | — | — | 1.45 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.73 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.02 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.43 |
| Fmmm (No. 69) | Orthorhombic | — | — | — | 2.85 |
| Fmmm (No. 69) | Orthorhombic | — | — | — | 3.26 |
| Fmmm (No. 69) | Orthorhombic | — | — | — | 3.52 |
| P21/c (No. 14) | Monoclinic | — | — | — | 4.15 |
| P21/c (No. 14) | Monoclinic | — | — | — | 4.14 |
| No. 0 | unknown | — | — | — | 1.50 |
| No. 0 | unknown | — | — | — | 1.48 |
Applications
Where CsI4 is used.
Frequently Asked Questions
Common questions about CsI4, answered from cross-validated data.
What is CsI4?
CsI4 is a thermodynamically stable, semiconducting compound formed from cesium and iodine that is frequently studied for its complex structural arrangements.
What is CsI4 used for?
What is the band gap of CsI4?
Is CsI4 a metal, semiconductor, or insulator?
Is CsI4 thermodynamically stable?
What is the crystal structure of CsI4?
What is the density of CsI4?
How many polymorphs of CsI4 are known?
What elements does CsI4 contain?
Where does the data for CsI4 come from?
How It Compares
As a unique polyiodide, CsI4 serves as a critical reference point for understanding the structural diversity of cesium-iodine systems. It represents a stable configuration that highlights the flexibility of iodine-rich lattices, providing a foundational example of how these elements organize into semiconducting frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
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