BaHfS3

BaHfS3 is a stable, semiconducting ternary sulfide material used in advanced materials research.

BaHfS
Crystal structure of BaHfS3
Ground-state structure · Materials Project
Overview

About BaHfS3

BaHfS3 is a complex ternary sulfide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline material of significant interest for structural and functional research.

Its unique composition makes it a versatile candidate for materials science investigations. Given its status as a well-documented structure across multiple databases, it serves as a foundational material for exploring the interplay between heavy metal cations and sulfur-based anionic frameworks.

At a glance

Key Properties

Cross-validated computational properties for BaHfS3, aggregated across 5 databases.

Band Gap

0.83–1.25 eV
Range across DFT structures

Energy Above Hull

0.000 eV/atom
Best (lowest) across sources

Stability

On hull (stable)
4 DFT sources

Structures

19
5 databases, 5 space groups
Uses

Applications

Where BaHfS3 is used.

Optoelectronic device researchSemiconductor materials developmentSolid-state chemistry studies
Reference

Frequently Asked Questions

Common questions about BaHfS3, answered from cross-validated data.

What is BaHfS3?

BaHfS3 is a stable, semiconducting ternary sulfide material used in advanced materials research.

More questions
What is BaHfS3 used for?
BaHfS3 is used in optoelectronic device research, semiconductor materials development, and solid-state chemistry studies.
What is the band gap of BaHfS3?
BaHfS3 has a DFT-computed band gap of 0.83–1.25 eV across 19 reported structures.
Is BaHfS3 a metal, semiconductor, or insulator?
With a band gap up to 1.25 eV it is a semiconductor.
Is BaHfS3 thermodynamically stable?
Yes — BaHfS3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of BaHfS3 are known?
19 structures of BaHfS3 are reported across 5 databases, spanning 5 distinct space groups.
What elements does BaHfS3 contain?
BaHfS3 contains Ba, Hf, and S (3 elements).
Where does the data for BaHfS3 come from?
BaHfS3 data is cross-referenced from latticegraph.
Comparison

How It Compares

As a distinct ternary sulfide, BaHfS3 occupies a specialized niche in materials science, serving as a primary reference point for investigating the stability and electronic properties of barium-hafnium-sulfur systems.

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

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