As4S3
As4S3 is a semiconducting arsenic sulfide compound that is considered a viable candidate for synthesis due to its near-hull thermodynamic stability.
About As4S3
As4S3 is a semiconducting binary compound composed of arsenic and sulfur. Its electronic character suggests potential utility in specialized optoelectronic applications where specific semiconducting properties are required for device integration. The material is recognized as being near-hull in terms of thermodynamic stability, indicating that it is a viable candidate for experimental synthesis. With multiple reported structures across various databases, it remains a subject of interest for researchers investigating the complex phase space of arsenic-sulfur systems.
Key Properties
Cross-validated computational properties for As4S3, aggregated across 5 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 As4S3. 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 As4S3, 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. |
|---|---|---|---|---|---|
| — | — | 2.15 | 0.0030 | -0.236 | — |
| Pnma (No. 62) | orthorhombic | 2.30 | 0.0064 | -11.978 | 3.23 |
| — | — | 2.32 | 0.0064 | -0.232 | — |
| Pnma (No. 62) | orthorhombic | 2.47 | 0.0068 | -11.977 | 3.29 |
| Pnma (No. 62) | orthorhombic | 1.81 | 0.0230 | -0.109 | — |
| Pnma (No. 62) | orthorhombic | 1.81 | 0.0230 | -0.109 | — |
| Pnma (No. 62) | orthorhombic | 1.90 | 0.0233 | -0.109 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.92 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.57 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.84 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.78 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.98 |
Applications
Where As4S3 is used.
Frequently Asked Questions
Common questions about As4S3, answered from cross-validated data.
What is As4S3?
As4S3 is a semiconducting arsenic sulfide compound that is considered a viable candidate for synthesis due to its near-hull thermodynamic stability.
What is As4S3 used for?
What is the band gap of As4S3?
Is As4S3 a metal, semiconductor, or insulator?
Is As4S3 thermodynamically stable?
What is the crystal structure of As4S3?
What is the density of As4S3?
How many polymorphs of As4S3 are known?
What elements does As4S3 contain?
Where does the data for As4S3 come from?
How It Compares
As a member of the arsenic-sulfur binary system, As4S3 occupies a distinct structural niche. While many arsenic sulfides are well-characterized, this specific stoichiometry represents a unique configuration that bridges the gap between simpler binary phases and more complex amorphous chalcogenide glasses.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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