CI2

CI2 is a metastable, semiconducting compound composed of carbon and iodine that is primarily studied for its complex structural diversity.

CI
Crystal structure of CI2
Ground-state structure · Materials Project
Overview

About CI2

CI2 is a binary carbon-iodine compound that exhibits semiconducting electronic properties. Its structural landscape is notably diverse, with numerous reported configurations across multiple databases, reflecting significant interest in its potential chemical behavior despite its complex synthesis requirements.

Because this material is found above the thermodynamic hull, it is considered inherently unstable under ambient conditions. This high-energy state makes it a subject of intense investigation for researchers looking to understand metastable phases and the fundamental limits of carbon-halogen bonding.

At a glance

Key Properties

Cross-validated computational properties for CI2, aggregated across 4 databases.

Band Gap

2.58 eV
Range across DFT structures

Energy Above Hull

0.290 eV/atom
Best (lowest) across sources

Stability

Above hull
3 DFT sources

Structures

52
4 databases, 16 space groups
Uses

Applications

Where CI2 is used.

Fundamental materials science researchMetastable phase studies
Reference

Frequently Asked Questions

Common questions about CI2, answered from cross-validated data.

What is CI2?

CI2 is a metastable, semiconducting compound composed of carbon and iodine that is primarily studied for its complex structural diversity.

More questions
What is CI2 used for?
CI2 is used in fundamental materials science research and metastable phase studies.
What is the band gap of CI2?
CI2 has a DFT-computed band gap of 2.58 eV across 52 reported structures.
Is CI2 a metal, semiconductor, or insulator?
With a band gap up to 2.58 eV it is a semiconductor.
Is CI2 thermodynamically stable?
CI2 has a lowest energy above hull of 0.290 eV/atom (above hull).
How many polymorphs of CI2 are known?
52 structures of CI2 are reported across 4 databases, spanning 16 distinct space groups.
What elements does CI2 contain?
CI2 contains C and I (2 elements).
Where does the data for CI2 come from?
CI2 data is cross-referenced from latticegraph.
Comparison

How It Compares

As a unique binary system, CI2 serves as a specialized case study within the broader field of carbon halides. Unlike more common and stable halogenated carbon compounds, its position relative to the thermodynamic hull highlights the challenges in stabilizing this specific stoichiometry, setting it apart as a distinct example of a metastable semiconducting material.

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

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