As2S3
orpiment · arsenic trisulfide, arsenic(III) sulfide
As2S3 is a stable, semiconducting arsenic sulfide compound widely recognized for its historical use as a yellow pigment and its modern potential in optical technologies.
About orpiment
As2S3 is a stable binary chalcogenide that functions as a semiconductor. Its ability to exist in numerous structural configurations makes it a subject of significant interest in materials science and solid-state chemistry.
Beyond its fundamental electronic properties, this compound is recognized for its historical significance and its role in various optical and electronic applications. Its stability on the convex hull underscores its reliability as a material for further research and technological integration.
Key Properties
Cross-validated computational properties for orpiment, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of As2S3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for As2S3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.99 | 0.0000 | -10.860 | 3.10 |
| P21/c (No. 14) | monoclinic | 2.10 | 0.0001 | -10.860 | 3.20 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.96 |
| No. 0 | unknown | — | — | — | 0.51 |
| No. 0 | unknown | — | — | — | 0.97 |
| No. 0 | unknown | — | — | — | 0.50 |
| No. 0 | unknown | — | — | — | 0.51 |
| No. 0 | unknown | — | — | — | 0.51 |
| No. 0 | unknown | — | — | — | 1.67 |
| No. 0 | unknown | — | — | — | 0.88 |
| No. 0 | unknown | — | — | — | 0.87 |
| No. 0 | unknown | — | — | — | 0.95 |
Applications
Where orpiment is used.
Frequently Asked Questions
Common questions about orpiment, answered from cross-validated data.
What is As2S3?
As2S3 is a stable, semiconducting arsenic sulfide compound widely recognized for its historical use as a yellow pigment and its modern potential in optical technologies.
What is As2S3 used for?
What is the band gap of As2S3?
Is As2S3 a metal, semiconductor, or insulator?
Is As2S3 thermodynamically stable?
What is the crystal structure of As2S3?
What is the density of As2S3?
How many polymorphs of As2S3 are known?
What elements does As2S3 contain?
Where does the data for As2S3 come from?
How It Compares
As a standalone representative of its class in this context, As2S3 serves as a primary reference point for arsenic-based chalcogenides, demonstrating the structural versatility and stable semiconducting behavior characteristic of this chemical family.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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