YSeF
YSeF is a semiconducting ternary compound containing yttrium, selenium, and fluorine that is theoretically predicted to be stable enough for laboratory synthesis.
About YSeF
YSeF is a ternary inorganic compound composed of yttrium, selenium, and fluorine. As a semiconducting material, it occupies a unique position in solid-state chemistry, offering a platform for exploring the interplay between rare-earth elements and chalcogen-halide frameworks.
Due to its near-hull thermodynamic stability, this compound is considered a viable target for experimental synthesis. Its structural diversity, evidenced by multiple reported configurations across databases, suggests a complex potential energy landscape that warrants further investigation for specialized electronic applications.
Key Properties
Cross-validated computational properties for YSeF, 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 YSeF. 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 YSeF, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 1.07 | 0.0000 | -3.055 | — |
| — | — | 2.37 | 0.0051 | -3.000 | — |
| — | — | 1.13 | 0.0180 | -2.987 | — |
| — | — | 0.00 | 0.0284 | -2.977 | — |
| — | — | 2.13 | 0.0293 | -2.976 | — |
| — | — | 2.35 | 0.0348 | -2.970 | — |
| Pnma (No. 62) | orthorhombic | 1.64 | 0.1094 | -2.946 | — |
| Pnma (No. 62) | orthorhombic | 2.43 | 0.1685 | -6.968 | 4.72 |
| P21/m (No. 11) | monoclinic | 2.15 | 0.1751 | -6.962 | 4.81 |
| Pnma (No. 62) | orthorhombic | 1.58 | 0.2608 | -6.876 | 4.82 |
| — | — | 3.92 | 0.2911 | -2.714 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.73 |
Applications
Where YSeF is used.
Frequently Asked Questions
Common questions about YSeF, answered from cross-validated data.
What is YSeF?
YSeF is a semiconducting ternary compound containing yttrium, selenium, and fluorine that is theoretically predicted to be stable enough for laboratory synthesis.
What is YSeF used for?
What is the band gap of YSeF?
Is YSeF a metal, semiconductor, or insulator?
Is YSeF thermodynamically stable?
What is the crystal structure of YSeF?
How many polymorphs of YSeF are known?
What elements does YSeF contain?
Where does the data for YSeF come from?
How It Compares
As a relatively rare ternary phase, YSeF represents an intriguing entry in the broader landscape of yttrium-based chalcogenides and halides. Without closely related siblings in this specific chemical space, it serves as a distinct subject for studying how the incorporation of fluorine into a yttrium-selenium matrix modifies electronic behavior compared to more conventional binary semiconductors.
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)
- 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)
- 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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