CaAlS2

CaAlS2 is a stable, insulating ternary sulfide compound characterized by a wide electronic band gap.

AlCaS
Overview

About CaAlS2

CaAlS2 is a distinct ternary sulfide that exists as a thermodynamically stable phase, sitting securely on the convex hull. Its electronic character is defined by a wide-band-gap, classifying it as an insulating material with potential utility in specialized optoelectronic or dielectric applications.

As a material with multiple reported structures across databases, it represents a subject of ongoing interest for researchers investigating complex sulfide systems. Its stability suggests it can be synthesized and handled reliably for experimental characterization in solid-state chemistry.

At a glance

Key Properties

Cross-validated computational properties for CaAlS2, aggregated across 3 databases.

Band Gap

3.41 eV
Range across DFT structures

Energy Above Hull

0.000 eV/atom
Best (lowest) across sources

Stability

On hull (stable)
2 DFT sources

Structures

5
3 databases, 4 space groups
Uses

Applications

Where CaAlS2 is used.

Dielectric materials researchOptoelectronic component developmentSolid-state chemistry studies
Reference

Frequently Asked Questions

Common questions about CaAlS2, answered from cross-validated data.

What is CaAlS2?

CaAlS2 is a stable, insulating ternary sulfide compound characterized by a wide electronic band gap.

More questions
What is CaAlS2 used for?
CaAlS2 is used in dielectric materials research, optoelectronic component development, and solid-state chemistry studies.
What is the band gap of CaAlS2?
CaAlS2 has a DFT-computed band gap of 3.41 eV across 5 reported structures.
Is CaAlS2 a metal, semiconductor, or insulator?
With a wide band gap up to 3.41 eV it is an insulator / wide-band-gap material.
Is CaAlS2 thermodynamically stable?
Yes — CaAlS2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of CaAlS2 are known?
5 structures of CaAlS2 are reported across 3 databases, spanning 4 distinct space groups.
What elements does CaAlS2 contain?
CaAlS2 contains Al, Ca, and S (3 elements).
Where does the data for CaAlS2 come from?
CaAlS2 data is cross-referenced from latticegraph.
Comparison

How It Compares

As a unique ternary sulfide, CaAlS2 occupies a specific niche in materials research where its insulating nature and structural stability provide a foundation for exploring new functional properties within the broader family of calcium-aluminum-sulfur compounds.

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

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