AsS2
AsS2 is a metastable semiconducting compound composed of arsenic and sulfur that is primarily studied for its structural complexity and electronic properties.
About AsS2
AsS2 is a metastable arsenic sulfide compound that exhibits semiconducting electronic properties. As a member of the arsenic-sulfur system, it represents a complex material with significant structural diversity, as evidenced by the numerous reported configurations found across major crystallographic databases.
Its metastable nature makes it a subject of interest for researchers studying phase transitions and the synthesis of non-equilibrium materials. Understanding the bonding environment in this compound provides critical insights into the broader behavior of chalcogenide semiconductors used in optoelectronics and specialized sensing technologies.
Key Properties
Cross-validated computational properties for AsS2, 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 AsS2. 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 AsS2, 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. |
|---|---|---|---|---|---|
| — | — | 1.81 | 0.0000 | -0.286 | — |
| P21 (No. 4) | monoclinic | 1.29 | 0.0271 | -10.362 | 3.16 |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.4188 | 0.297 | — |
| Pm (No. 6) | monoclinic | 0.00 | 0.4442 | 0.322 | — |
| — | — | 0.00 | 0.5295 | 0.243 | — |
| — | — | 0.00 | 0.5703 | 0.284 | — |
| — | — | 0.00 | 1.2043 | 0.918 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.60 |
| P1 (No. 1) | triclinic | — | — | — | 2.48 |
| P1 (No. 1) | triclinic | — | — | — | 2.29 |
| P1 (No. 1) | triclinic | — | — | — | 5.12 |
| P1 (No. 1) | triclinic | — | — | — | 3.24 |
Applications
Where AsS2 is used.
Frequently Asked Questions
Common questions about AsS2, answered from cross-validated data.
What is AsS2?
AsS2 is a metastable semiconducting compound composed of arsenic and sulfur that is primarily studied for its structural complexity and electronic properties.
What is AsS2 used for?
What is the band gap of AsS2?
Is AsS2 a metal, semiconductor, or insulator?
Is AsS2 thermodynamically stable?
What is the crystal structure of AsS2?
What is the density of AsS2?
How many polymorphs of AsS2 are known?
What elements does AsS2 contain?
Where does the data for AsS2 come from?
How It Compares
As a unique arsenic sulfide, AsS2 occupies a distinct position in the landscape of chalcogenide materials. While it lacks direct structural siblings in this context, its metastability and semiconducting character highlight the intricate phase space of arsenic-based compounds, distinguishing it from more common, highly stable sulfides.
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.
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