YSF
YSF is a thermodynamically stable, semiconducting inorganic compound consisting of yttrium, sulfur, and fluorine.
About YSF
YSF is a distinct inorganic compound composed of yttrium, sulfur, and fluorine. As a thermodynamically stable material situated on the convex hull, it represents a robust configuration of these elements that maintains structural integrity under standard conditions. Its semiconducting nature makes it a subject of interest for researchers investigating electronic materials that bridge the gap between metallic and insulating behaviors. With a significant number of reported structures across major databases, it is a well-documented subject for computational and experimental study. The compound serves as a valuable case study for understanding how the integration of chalcogens and halides with rare-earth metals influences electronic properties and crystal lattice formation.
Key Properties
Cross-validated computational properties for YSF, 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 YSF. 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 YSF, 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. |
|---|---|---|---|---|---|
| — | — | 1.45 | 0.0000 | -3.220 | — |
| P4/nmm (No. 129) | tetragonal | 1.41 | 0.0000 | -3.245 | — |
| P4/nmm (No. 129) | tetragonal | 1.31 | 0.0000 | -7.468 | 4.78 |
| — | — | 0.00 | 0.0164 | -3.204 | — |
| — | — | 2.74 | 0.0259 | -3.194 | — |
| P63/mmc (No. 194) | hexagonal | 2.56 | 0.0265 | -7.441 | 3.95 |
| — | — | 2.79 | 0.0270 | -3.193 | — |
| P63/mmc (No. 194) | hexagonal | 2.58 | 0.0649 | -3.180 | — |
| R-3m (No. 166) | trigonal | 3.16 | 0.2107 | -3.034 | — |
| F-43m (No. 216) | cubic | 4.26 | 0.2526 | -2.992 | — |
| P4/nmm (No. 129) | tetragonal | 1.95 | 0.3910 | -2.854 | — |
| P-6m2 (No. 187) | hexagonal | 0.41 | 1.1990 | -2.046 | — |
Applications
Where YSF is used.
Frequently Asked Questions
Common questions about YSF, answered from cross-validated data.
What is YSF?
YSF is a thermodynamically stable, semiconducting inorganic compound consisting of yttrium, sulfur, and fluorine.
What is YSF used for?
What is the band gap of YSF?
Is YSF a metal, semiconductor, or insulator?
Is YSF thermodynamically stable?
What is the crystal structure of YSF?
What is the density of YSF?
How many polymorphs of YSF are known?
What elements does YSF contain?
Where does the data for YSF come from?
How It Compares
As a unique inorganic compound, YSF occupies a specialized niche in materials science, serving as a primary reference point for exploring the interplay between rare-earth elements and mixed-anion systems.
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)
- 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)
- 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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