ScCl3
Scandium(III) chloride · Scandium trichloride
Scandium(III) chloride is a stable, insulating inorganic salt used primarily as a chemical precursor and reagent in research and synthesis.
About Scandium(III) chloride
Scandium(III) chloride is a stable inorganic compound that exists as a wide-gap insulator. Its electronic structure and thermodynamic stability make it a significant subject of study in solid-state chemistry, with extensive structural data available across multiple scientific databases.
This material serves as a precursor for the synthesis of various scandium-based compounds. Its role as a stable halide allows it to function effectively in specialized chemical processes, particularly where the unique properties of the scandium cation are required for catalytic or synthetic applications.
Key Properties
Cross-validated computational properties for Scandium(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 ScCl3. 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 ScCl3, 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. |
|---|---|---|---|---|---|
| — | — | 4.09 | 0.0000 | -2.394 | — |
| R-3 (No. 148) | trigonal | 3.91 | 0.0000 | -5.548 | 2.32 |
| R-3 (No. 148) | trigonal | 3.54 | 0.0000 | -2.201 | — |
| — | — | 3.79 | 0.0035 | -2.391 | — |
| — | — | 4.09 | 0.0053 | -2.389 | — |
| — | — | 3.84 | 0.0055 | -2.388 | — |
| — | — | 3.85 | 0.0065 | -2.387 | — |
| — | — | 3.32 | 0.0641 | -2.330 | — |
| — | — | 2.80 | 0.0669 | -2.327 | — |
| — | — | 3.27 | 0.0795 | -2.315 | — |
| — | — | 3.48 | 0.0795 | -2.314 | — |
| — | — | 3.22 | 0.1206 | -2.273 | — |
Applications
Where Scandium(III) chloride is used.
Frequently Asked Questions
Common questions about Scandium(III) chloride, answered from cross-validated data.
What is ScCl3?
Scandium(III) chloride is a stable, insulating inorganic salt used primarily as a chemical precursor and reagent in research and synthesis.
What is ScCl3 used for?
What is the band gap of ScCl3?
Is ScCl3 a metal, semiconductor, or insulator?
Is ScCl3 thermodynamically stable?
What is the crystal structure of ScCl3?
What is the density of ScCl3?
How many polymorphs of ScCl3 are known?
What elements does ScCl3 contain?
Where does the data for ScCl3 come from?
How It Compares
As a primary scandium halide, this compound serves as a fundamental reference point for understanding the behavior of trivalent scandium in halide environments. It is characterized by its robust thermodynamic stability, positioning it as a reliable starting material for advanced materials development.
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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