Y2S2O
Y2S2O is a semiconducting oxysulfide compound that is theoretically stable and of interest for specialized electronic material research.
About Y2S2O
Y2S2O is a semiconducting oxysulfide that bridges the properties of rare-earth oxides and sulfides. Its unique composition makes it a subject of interest for researchers investigating new functional materials that require specific electronic behavior and structural integrity. As a near-hull compound, it is considered a prime candidate for experimental synthesis. The existence of multiple reported structures across various databases underscores its potential for structural versatility in solid-state chemistry.
Key Properties
Cross-validated computational properties for Y2S2O, 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 Y2S2O. 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 Y2S2O, 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 | 2.57 | 0.0101 | -2.870 | — |
| P21/c (No. 14) | monoclinic | 2.56 | 0.0112 | -8.183 | 4.44 |
| — | — | 2.69 | 0.0168 | -2.817 | — |
| — | — | 0.00 | 0.1151 | -2.719 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.18 |
| P1 (No. 1) | triclinic | — | — | — | 3.26 |
| P1 (No. 1) | triclinic | — | — | — | 2.75 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.46 |
Applications
Where Y2S2O is used.
Frequently Asked Questions
Common questions about Y2S2O, answered from cross-validated data.
What is Y2S2O?
Y2S2O is a semiconducting oxysulfide compound that is theoretically stable and of interest for specialized electronic material research.
What is Y2S2O used for?
What is the band gap of Y2S2O?
Is Y2S2O a metal, semiconductor, or insulator?
Is Y2S2O thermodynamically stable?
What is the crystal structure of Y2S2O?
How many polymorphs of Y2S2O are known?
What elements does Y2S2O contain?
Where does the data for Y2S2O come from?
How It Compares
As a specialized oxysulfide, Y2S2O occupies a distinct niche in materials science. While many rare-earth compounds are well-documented, this specific stoichiometry represents a less-explored frontier, offering a unique electronic profile that sets it apart from more common binary oxides or sulfides.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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.
- 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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