AsS

Realgar · Arsenic monosulfide, Ruby arsenic

AsS is a thermodynamically stable, semiconducting arsenic sulfide mineral known for its historical use in pigments and industrial applications.

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

About Realgar

AsS is a naturally occurring arsenic sulfide that maintains a stable position on the convex hull. As a semiconducting material, it exhibits unique electronic properties that distinguish it from simple metallic or insulating sulfides. Its structural complexity is evidenced by the extensive number of reported crystal arrangements across various databases.

Beyond its fundamental material science interest, this compound has a long history of human use due to its vibrant color and reactivity. It serves as a primary source of arsenic and remains a subject of study for its potential roles in specialized semiconductor applications and chemical synthesis.

At a glance

Key Properties

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

Band Gap

0.62–2.10 eV
Range across DFT structures

Energy Above Hull

0.000 eV/atom
Best (lowest) across sources

Stability

On hull (stable)
3 DFT sources

Structures

196
5 databases, 19 space groups
Validation

Cross-Source DFT Agreement

How well independent DFT databases agree on the thermodynamics of AsS. Tight agreement means computed properties can be trusted without re-running calculations.

Agreement Score

1.00 / 1.00
Trust tier: high

Hull Spread

0.000 eV
EAH spread across sources

Sources Compared

3
jarvis, materials_project, nomad

Space Group Consensus

All match
Synthesis

Synthesis Routes

Literature-extracted synthesis procedures targeting AsS.

Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Uses

Applications

Where Realgar is used.

PigmentsPyrotechnicsSemiconductor researchArsenic source material
Reference

Frequently Asked Questions

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

What is AsS?

AsS is a thermodynamically stable, semiconducting arsenic sulfide mineral known for its historical use in pigments and industrial applications.

More questions
What is AsS used for?
Realgar (AsS) is used in pigments, pyrotechnics, semiconductor research, and arsenic source material.
What is the band gap of AsS?
Realgar (AsS) has a DFT-computed band gap of 0.62–2.10 eV across 196 reported structures.
Is AsS a metal, semiconductor, or insulator?
With a band gap up to 2.10 eV it is a semiconductor.
Is AsS thermodynamically stable?
Yes — Realgar (AsS) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of AsS are known?
196 structures of AsS are reported across 5 databases, spanning 19 distinct space groups.
How is AsS synthesized?
Literature-reported routes for AsS include solid state (2 procedures documented).
What elements does AsS contain?
Realgar (AsS) contains As and S (2 elements).
Where does the data for AsS come from?
AsS data is cross-referenced from latticegraph.
Comparison

How It Compares

As a standalone representative of arsenic-sulfur compounds, AsS serves as a critical benchmark for understanding the stability and electronic behavior of chalcogenides. Without direct structural siblings in this specific dataset, it acts as a primary reference point for the bonding characteristics and thermodynamic favorability of arsenic-based semiconductors.

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

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