LiBiS2

LiBiS2 is a stable semiconducting compound composed of lithium, bismuth, and sulfur that is frequently studied for its diverse structural configurations.

BiLiS
Crystal structure of LiBiS2
Ground-state structure · Materials Project
Overview

About LiBiS2

LiBiS2 is a semiconducting ternary sulfide that maintains a thermodynamically stable position on the convex hull. Its structural versatility is evidenced by the numerous reported configurations found across major materials databases, highlighting its significance in solid-state chemistry research. The compound serves as a subject of interest for researchers investigating the electronic properties of lithium-based chalcogenides. Its stability and semiconducting nature make it a candidate for further exploration in functional material design and energy-related applications.

At a glance

Key Properties

Cross-validated computational properties for LiBiS2, aggregated across 3 databases.

Band Gap

0.42–1.48 eV
Range across DFT structures

Energy Above Hull

0.000 eV/atom
Best (lowest) across sources

Stability

On hull (stable)
2 DFT sources

Structures

15
3 databases, 3 space groups
Uses

Applications

Where LiBiS2 is used.

Solid-state researchSemiconductor material developmentChalcogenide phase studies
Reference

Frequently Asked Questions

Common questions about LiBiS2, answered from cross-validated data.

What is LiBiS2?

LiBiS2 is a stable semiconducting compound composed of lithium, bismuth, and sulfur that is frequently studied for its diverse structural configurations.

More questions
What is LiBiS2 used for?
LiBiS2 is used in solid-state research, semiconductor material development, and chalcogenide phase studies.
What is the band gap of LiBiS2?
LiBiS2 has a DFT-computed band gap of 0.42–1.48 eV across 15 reported structures.
Is LiBiS2 a metal, semiconductor, or insulator?
With a band gap up to 1.48 eV it is a semiconductor.
Is LiBiS2 thermodynamically stable?
Yes — LiBiS2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of LiBiS2 are known?
15 structures of LiBiS2 are reported across 3 databases, spanning 3 distinct space groups.
What elements does LiBiS2 contain?
LiBiS2 contains Bi, Li, and S (3 elements).
Where does the data for LiBiS2 come from?
LiBiS2 data is cross-referenced from latticegraph.
Comparison

How It Compares

As a stable ternary sulfide, LiBiS2 represents a distinct structural archetype within the broader landscape of lithium-bismuth-sulfur systems, serving as a foundational material for understanding complex phase behavior in these multi-element compounds.

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

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