AsOsS
AsOsS is a thermodynamically stable semiconducting compound containing arsenic, osmium, and sulfur.
About AsOsS
AsOsS is a distinct inorganic compound composed of arsenic, osmium, and sulfur. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of these elements that maintains structural integrity under standard conditions. Its electronic character as a semiconductor makes it an intriguing candidate for specialized electronic and optoelectronic research.
With multiple reported structures across various databases, this material is well-documented for its compositional stability. Its unique combination of a transition metal with pnictogen and chalcogen elements provides a versatile platform for exploring complex bonding environments and potential functional applications in emerging semiconductor technologies.
Key Properties
Cross-validated computational properties for AsOsS, 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 AsOsS. 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 AsOsS, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.18 | 0.0000 | -25.686 | 10.02 |
| P21/c (No. 14) | monoclinic | 1.16 | 0.0000 | -0.379 | — |
| — | — | 0.00 | 0.4037 | 0.017 | — |
| — | — | 0.00 | 1.3129 | 0.926 | — |
| — | — | 0.00 | 1.3624 | 0.975 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 6.18 |
| P21/m (No. 11) | monoclinic | — | — | — | 9.59 |
| P21/m (No. 11) | monoclinic | — | — | — | 6.41 |
| P21/m (No. 11) | monoclinic | — | — | — | 6.57 |
| P2/c (No. 13) | monoclinic | — | — | — | 8.33 |
| Pnma (No. 62) | orthorhombic | — | — | — | — |
| Pmmn (No. 59) | orthorhombic | — | — | — | 12.30 |
Applications
Where AsOsS is used.
Frequently Asked Questions
Common questions about AsOsS, answered from cross-validated data.
What is AsOsS?
AsOsS is a thermodynamically stable semiconducting compound containing arsenic, osmium, and sulfur.
What is AsOsS used for?
What is the band gap of AsOsS?
Is AsOsS a metal, semiconductor, or insulator?
Is AsOsS thermodynamically stable?
What is the crystal structure of AsOsS?
What is the density of AsOsS?
How many polymorphs of AsOsS are known?
What elements does AsOsS contain?
Where does the data for AsOsS come from?
How It Compares
AsOsS occupies a unique position as a stable ternary phase. While it does not share its specific structural class with other compounds in this dataset, its thermodynamic stability distinguishes it as a reliable subject for fundamental studies into the behavior of transition metal-based chalcogenides and pnictides.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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