BiI

BiI is a metastable semiconducting binary compound consisting of bismuth and iodine.

BiI
Crystal structure of BiI
Ground-state structure · Materials Project
Overview

About BiI

BiI is a metastable semiconducting compound composed of bismuth and iodine. Its existence as a distinct phase highlights the complex bonding interactions possible between heavy p-block elements and halogens, making it a subject of significant interest for structural researchers.

Due to its metastable nature, this material is often studied to understand the phase space of bismuth-based halides. It serves as an important entry in materials informatics, where its numerous reported structural variations provide insights into the stability limits of simple binary systems.

At a glance

Key Properties

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

Band Gap

0.83–0.93 eV
Range across DFT structures

Energy Above Hull

0.027 eV/atom
Best (lowest) across sources

Stability

Metastable
3 DFT sources

Structures

106
4 databases, 20 space groups
Uses

Applications

Where BiI is used.

Fundamental materials researchStructural phase studiesSolid-state chemistry modeling
Reference

Frequently Asked Questions

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

What is BiI?

BiI is a metastable semiconducting binary compound consisting of bismuth and iodine.

More questions
What is BiI used for?
BiI is used in fundamental materials research, structural phase studies, and solid-state chemistry modeling.
What is the band gap of BiI?
BiI has a DFT-computed band gap of 0.83–0.93 eV across 106 reported structures.
Is BiI a metal, semiconductor, or insulator?
With a band gap up to 0.93 eV it is a semiconductor.
Is BiI thermodynamically stable?
BiI has a lowest energy above hull of 0.027 eV/atom (metastable).
How many polymorphs of BiI are known?
106 structures of BiI are reported across 4 databases, spanning 20 distinct space groups.
What elements does BiI contain?
BiI contains Bi and I (2 elements).
Where does the data for BiI come from?
BiI data is cross-referenced from latticegraph.
Comparison

How It Compares

As a unique binary bismuth iodide, BiI occupies a specific niche in the landscape of inorganic halides, representing a metastable configuration that contrasts with more common, thermodynamically stable bismuth triiodide phases.

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

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