YSeCl
YSeCl is a semiconducting ternary compound containing yttrium, selenium, and chlorine that exhibits diverse structural configurations.
About YSeCl
YSeCl is a complex ternary compound composed of yttrium, selenium, and chlorine. As a semiconducting material, it represents a niche area of inorganic chemistry where the interplay between rare-earth elements and chalcogen-halide frameworks creates unique electronic environments.
While the compound is currently identified as thermodynamically metastable, it remains a subject of interest due to its structural complexity. The existence of multiple reported structural configurations suggests a rich landscape for potential phase exploration and materials discovery.
Key Properties
Cross-validated computational properties for YSeCl, 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 YSeCl. 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 YSeCl, 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 | 1.20 | 0.0000 | -2.100 | — |
| — | — | 0.00 | 0.0683 | -2.127 | — |
| F-43m (No. 216) | cubic | 1.91 | 0.7714 | -1.329 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.9699 | -1.131 | — |
| F-43m (No. 216) | cubic | 1.89 | 0.9861 | -5.381 | 4.17 |
| P4mm (No. 99) | tetragonal | 0.00 | 1.6298 | -0.471 | — |
| P21 (No. 4) | monoclinic | — | — | — | 3.57 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 3.37 |
| P21 (No. 4) | monoclinic | — | — | — | 3.55 |
Frequently Asked Questions
Common questions about YSeCl, answered from cross-validated data.
What is YSeCl?
YSeCl is a semiconducting ternary compound containing yttrium, selenium, and chlorine that exhibits diverse structural configurations.
What is the band gap of YSeCl?
Is YSeCl a metal, semiconductor, or insulator?
Is YSeCl thermodynamically stable?
What is the crystal structure of YSeCl?
How many polymorphs of YSeCl are known?
What elements does YSeCl contain?
Where does the data for YSeCl come from?
Related Research
How It Compares
As a unique ternary phase, YSeCl stands as a specialized entry in the broader landscape of yttrium-based chalcogen-halides, serving as a reference point for understanding the stability and electronic behavior of complex anionic frameworks.
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.
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