Li2Se

lithium selenide

Lithium selenide is a stable, semiconducting binary compound of lithium and selenium used primarily in materials research.

LiSe
Crystal structure of Li2Se
Ground-state structure · Materials Project
Overview

About lithium selenide

Lithium selenide is a binary inorganic compound that exists as a thermodynamically stable phase on the convex hull. Its semiconducting electronic character makes it an intriguing subject for fundamental studies in solid-state chemistry and materials science.

With a significant number of reported structures across multiple databases, this material serves as a vital reference point for researchers investigating lithium-based chalcogenides. Its stability and predictable structural behavior are essential for understanding phase transitions and ionic transport in energy storage systems.

At a glance

Key Properties

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

Band Gap

2.97 eV
Range across DFT structures

Energy Above Hull

0.000 eV/atom
Best (lowest) across sources

Stability

On hull (stable)
3 DFT sources

Structures

38
4 databases, 12 space groups
Uses

Applications

Where lithium selenide is used.

Battery researchSolid-state electrolyte developmentSemiconductor physics studies
Reference

Frequently Asked Questions

Common questions about lithium selenide, answered from cross-validated data.

What is Li2Se?

Lithium selenide is a stable, semiconducting binary compound of lithium and selenium used primarily in materials research.

More questions
What is Li2Se used for?
lithium selenide (Li2Se) is used in battery research, solid-state electrolyte development, and semiconductor physics studies.
What is the band gap of Li2Se?
lithium selenide (Li2Se) has a DFT-computed band gap of 2.97 eV across 38 reported structures.
Is Li2Se a metal, semiconductor, or insulator?
With a band gap up to 2.97 eV it is a semiconductor.
Is Li2Se thermodynamically stable?
Yes — lithium selenide (Li2Se) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of Li2Se are known?
38 structures of Li2Se are reported across 4 databases, spanning 12 distinct space groups.
What elements does Li2Se contain?
lithium selenide (Li2Se) contains Li and Se (2 elements).
Where does the data for Li2Se come from?
Li2Se data is cross-referenced from latticegraph.
Comparison

How It Compares

As a binary lithium chalcogenide, lithium selenide occupies a foundational role in the study of lithium-based semiconductors, providing a benchmark for structural stability and electronic behavior within this chemical family.

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

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