LuCl3
lutetium(III) chloride · lutetium trichloride
Lutetium(III) chloride is a stable, insulating inorganic salt primarily used as a chemical precursor in research and synthesis.
About lutetium(III) chloride
Lutetium(III) chloride is a stable inorganic halide featuring a wide-gap insulating electronic structure. Its position on the convex hull ensures robust thermodynamic stability, making it a reliable precursor for various lutetium-based compounds in solid-state chemistry.
This material is frequently utilized in the synthesis of other lutetium derivatives and serves as a fundamental building block in experimental inorganic research. Its insulating nature and structural integrity under standard conditions support its role in specialized laboratory applications.
Key Properties
Cross-validated computational properties for lutetium(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 LuCl3. 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 LuCl3, 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. |
|---|---|---|---|---|---|
| — | — | 5.23 | 0.0000 | -2.554 | — |
| P63/mmc (No. 194) | hexagonal | 3.85 | 0.0000 | -5.174 | 3.47 |
| P63/mmc (No. 194) | hexagonal | 3.39 | 0.0000 | -2.226 | — |
| — | — | 4.93 | 0.0483 | -2.506 | — |
| — | — | 3.95 | 0.0807 | -2.473 | — |
| — | — | 4.45 | 0.1135 | -2.440 | — |
| — | — | 3.19 | 0.1357 | -2.418 | — |
| — | — | 2.20 | 0.7440 | -1.810 | — |
| — | — | 2.59 | 0.7566 | -1.797 | — |
| — | — | 1.36 | 0.9463 | -1.608 | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 8.10 |
| C2 (No. 5) | monoclinic | — | — | — | 4.85 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LuCl3.
Applications
Where lutetium(III) chloride is used.
Frequently Asked Questions
Common questions about lutetium(III) chloride, answered from cross-validated data.
What is LuCl3?
Lutetium(III) chloride is a stable, insulating inorganic salt primarily used as a chemical precursor in research and synthesis.
What is LuCl3 used for?
What is the band gap of LuCl3?
Is LuCl3 a metal, semiconductor, or insulator?
Is LuCl3 thermodynamically stable?
What is the crystal structure of LuCl3?
What is the density of LuCl3?
How many polymorphs of LuCl3 are known?
How is LuCl3 synthesized?
What elements does LuCl3 contain?
Where does the data for LuCl3 come from?
How It Compares
As a primary lutetium halide, this compound serves as a critical reference point for the study of rare-earth chloride systems, defining the baseline behavior for heavy lanthanide halides in this chemical class.
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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