NdCl3
neodymium(III) chloride · neodymium trichloride
Neodymium(III) chloride is a stable, insulating rare-earth salt used as a precursor for neodymium metal and chemical catalysts.
About neodymium(III) chloride
Neodymium(III) chloride is a robust, thermodynamically stable inorganic halide that exists as a wide-gap insulator. Its structural versatility is highlighted by its presence in multiple reported crystal forms, making it a well-documented compound in solid-state chemistry. This material serves as a critical chemical intermediate. It is primarily utilized in the production of metallic neodymium and as a starting reagent for various organometallic neodymium complexes used in catalytic processes.
Key Properties
Cross-validated computational properties for neodymium(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 NdCl3. 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 NdCl3, 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. |
|---|---|---|---|---|---|
| — | — | 4.52 | 0.0000 | -2.567 | — |
| P63/m (No. 176) | hexagonal | 4.34 | 0.0000 | -2.432 | — |
| P63/m (No. 176) | hexagonal | 4.30 | 0.0000 | -5.326 | 4.05 |
| P63/m (No. 176) | hexagonal | 4.34 | 0.0001 | -2.432 | — |
| — | — | 4.52 | 0.0006 | -2.566 | — |
| — | — | 4.43 | 0.0009 | -2.566 | — |
| — | — | 3.97 | 0.0111 | -2.556 | — |
| P63/m (No. 176) | hexagonal | 4.37 | 0.0159 | -2.416 | — |
| — | — | 4.59 | 0.0406 | -2.526 | — |
| — | — | 4.07 | 0.0533 | -2.513 | — |
| — | — | 4.63 | 0.0556 | -2.511 | — |
| — | — | 2.94 | 0.3409 | -2.226 | — |
Applications
Where neodymium(III) chloride is used.
Frequently Asked Questions
Common questions about neodymium(III) chloride, answered from cross-validated data.
What is NdCl3?
Neodymium(III) chloride is a stable, insulating rare-earth salt used as a precursor for neodymium metal and chemical catalysts.
What is NdCl3 used for?
What is the band gap of NdCl3?
Is NdCl3 a metal, semiconductor, or insulator?
Is NdCl3 thermodynamically stable?
What is the crystal structure of NdCl3?
How many polymorphs of NdCl3 are known?
What elements does NdCl3 contain?
Where does the data for NdCl3 come from?
How It Compares
As a stable halide, neodymium(III) chloride represents a foundational example of rare-earth chloride chemistry, serving as a benchmark for the synthesis and structural characterization of lanthanide-based insulating materials.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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