YCl3
Yttrium(III) chloride · Yttrium trichloride
Yttrium(III) chloride is a stable, insulating inorganic compound widely utilized as a precursor for the synthesis of yttrium-based materials.
About Yttrium(III) chloride
Yttrium(III) chloride is a robust, thermodynamically stable inorganic compound that exists as a wide-gap insulator. Its structural versatility is highlighted by its extensive documentation across multiple materials databases, reflecting its importance as a fundamental building block in inorganic chemistry.
This compound serves as a critical precursor for the synthesis of various yttrium-containing materials, including specialized ceramics and catalysts. Its insulating nature and chemical stability make it a reliable starting material for high-purity chemical processes and advanced material development.
Key Properties
Cross-validated computational properties for Yttrium(III) chloride, 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 YCl3. 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 YCl3, 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. |
|---|---|---|---|---|---|
| — | — | 5.04 | 0.0000 | -2.558 | — |
| C2/m (No. 12) | monoclinic | 4.93 | 0.0000 | -5.747 | 2.54 |
| C2/m (No. 12) | monoclinic | 4.57 | 0.0000 | -2.364 | — |
| — | — | 4.77 | 0.0047 | -2.553 | — |
| — | — | 4.82 | 0.0055 | -2.553 | — |
| — | — | 4.87 | 0.0083 | -2.550 | — |
| — | — | 4.67 | 0.0228 | -2.535 | — |
| — | — | 4.73 | 0.0320 | -2.526 | — |
| — | — | 4.52 | 0.0365 | -2.522 | — |
| — | — | 3.79 | 0.0420 | -2.516 | — |
| — | — | 3.86 | 0.0535 | -2.505 | — |
| — | — | 4.21 | 0.0618 | -2.496 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting YCl3.
Applications
Where Yttrium(III) chloride is used.
Frequently Asked Questions
Common questions about Yttrium(III) chloride, answered from cross-validated data.
What is YCl3?
Yttrium(III) chloride is a stable, insulating inorganic compound widely utilized as a precursor for the synthesis of yttrium-based materials.
What is YCl3 used for?
What is the band gap of YCl3?
Is YCl3 a metal, semiconductor, or insulator?
Is YCl3 thermodynamically stable?
What is the crystal structure of YCl3?
What is the density of YCl3?
How many polymorphs of YCl3 are known?
How is YCl3 synthesized?
What elements does YCl3 contain?
Where does the data for YCl3 come from?
How It Compares
As a standalone member of its chemical class, Yttrium(III) chloride serves as a primary reference point for yttrium-based halides, demonstrating high structural stability that facilitates its role as a versatile synthetic intermediate.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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