CsI3

Cesium triiodide

Cesium triiodide is a thermodynamically stable semiconducting compound formed from cesium and iodine that is studied for its diverse structural configurations.

CsI
Crystal structure of CsI3
Ground-state structure · Materials Project
Overview

About Cesium triiodide

Cesium triiodide is a semiconducting compound composed of cesium and iodine. As a thermodynamically stable member of the triiodide family, it sits securely on the convex hull, indicating a robust structural configuration that makes it a subject of significant interest for materials research.

Its electronic character allows it to function within semiconductor-based technologies. Given its structural diversity, with numerous reported configurations, it serves as a versatile candidate for exploring halide-based materials in various optoelectronic and sensing applications.

At a glance

Key Properties

Cross-validated computational properties for Cesium triiodide, aggregated across 2 databases.

Band Gap

1.68 eV
Range across DFT structures

Energy Above Hull

0.000 eV/atom
Best (lowest) across sources

Stability

On hull (stable)
1 DFT source

Structures

31
2 databases, 10 space groups
Uses

Applications

Where Cesium triiodide is used.

Semiconductor researchOptoelectronic device developmentSolid-state chemical sensing
Reference

Frequently Asked Questions

Common questions about Cesium triiodide, answered from cross-validated data.

What is CsI3?

Cesium triiodide is a thermodynamically stable semiconducting compound formed from cesium and iodine that is studied for its diverse structural configurations.

More questions
What is CsI3 used for?
Cesium triiodide (CsI3) is used in semiconductor research, optoelectronic device development, and solid-state chemical sensing.
What is the band gap of CsI3?
Cesium triiodide (CsI3) has a DFT-computed band gap of 1.68 eV across 31 reported structures.
Is CsI3 a metal, semiconductor, or insulator?
With a band gap up to 1.68 eV it is a semiconductor.
Is CsI3 thermodynamically stable?
Yes — Cesium triiodide (CsI3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of CsI3 are known?
31 structures of CsI3 are reported across 2 databases, spanning 10 distinct space groups.
What elements does CsI3 contain?
Cesium triiodide (CsI3) contains Cs and I (2 elements).
Where does the data for CsI3 come from?
CsI3 data is cross-referenced from latticegraph.
Comparison

How It Compares

As a distinct halide-based semiconductor, cesium triiodide represents a stable structural archetype within its chemical class. It serves as a foundational example of how alkali metal cations interact with polyiodide networks to create stable, semiconducting solid-state architectures.

Data sources & attribution
  • latticegraph — Lattice Graph Materials Intelligence Platform

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