YAsS
YAsS is a thermodynamically stable semiconducting compound containing yttrium, arsenic, and sulfur.
About YAsS
YAsS is a stable ternary compound composed of yttrium, arsenic, and sulfur. As a thermodynamically stable material situated on the convex hull, it represents a robust phase within its chemical system, making it a compelling subject for structural and electronic investigations.
Its semiconducting nature suggests potential utility in electronic and optoelectronic applications where specific charge carrier behaviors are required. With multiple reported structures across various databases, it is a well-documented material that offers researchers a reliable foundation for exploring complex chalcogenide-pnictide chemistry.
Key Properties
Cross-validated computational properties for YAsS, aggregated across 3 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 YAsS. 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 YAsS, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.52 | 0.0000 | -16.137 | 5.19 |
| Pnma (No. 62) | orthorhombic | 0.15 | 0.0000 | -1.708 | — |
| Pnma (No. 62) | orthorhombic | 0.03 | 0.0000 | -6.808 | 5.16 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0115 | -6.797 | 5.16 |
| — | — | 0.00 | 0.7515 | -0.852 | — |
| — | — | 0.00 | 0.8347 | -0.769 | — |
| — | — | 0.00 | 1.0600 | -0.544 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.57 |
| Pm (No. 6) | monoclinic | — | — | — | 3.16 |
| P1 (No. 1) | triclinic | — | — | — | 3.68 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.48 |
| Pmm2 (No. 25) | orthorhombic | — | — | — | 2.88 |
Applications
Where YAsS is used.
Frequently Asked Questions
Common questions about YAsS, answered from cross-validated data.
What is YAsS?
YAsS is a thermodynamically stable semiconducting compound containing yttrium, arsenic, and sulfur.
What is YAsS used for?
What is the band gap of YAsS?
Is YAsS a metal, semiconductor, or insulator?
Is YAsS thermodynamically stable?
What is the crystal structure of YAsS?
What is the density of YAsS?
How many polymorphs of YAsS are known?
What elements does YAsS contain?
Where does the data for YAsS come from?
How It Compares
As a unique ternary phase, YAsS serves as a distinct representative of its chemical family. While it currently stands alone in this context, its stability and semiconducting character position it as a benchmark for evaluating the properties of similar yttrium-based pnictide-chalcogenides.
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.
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