NdBr3
neodymium(III) bromide · neodymium tribromide
Neodymium(III) bromide is a stable, semiconducting rare-earth halide used primarily as a chemical precursor and in specialized materials research.
About neodymium(III) bromide
Neodymium(III) bromide is a stable inorganic compound characterized by its semiconducting electronic nature. As a member of the rare-earth halide family, it maintains a robust structural integrity that makes it a reliable precursor in solid-state chemistry and materials research. Its position on the convex hull confirms its thermodynamic stability under standard conditions. The compound has been extensively documented across multiple structural databases, reflecting its significance in fundamental crystallographic studies. Its unique electronic configuration allows it to serve as a specialized component in various high-performance chemical applications where precise control over rare-earth ion environments is required.
Key Properties
Cross-validated computational properties for neodymium(III) bromide, 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 NdBr3. 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 NdBr3, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 2.92 | 0.0000 | -4.730 | 5.09 |
| — | — | 2.85 | 0.0000 | -2.137 | — |
| Cmcm (No. 63) | orthorhombic | 2.65 | 0.0000 | -1.985 | — |
| — | — | 3.60 | 0.0051 | -2.132 | — |
| — | — | 3.70 | 0.0091 | -2.128 | — |
| — | — | 3.74 | 0.0471 | -2.090 | — |
| — | — | 3.03 | 0.0645 | -2.073 | — |
| — | — | 2.49 | 0.0823 | -2.055 | — |
| C2/m (No. 12) | monoclinic | 2.35 | 0.2480 | -1.737 | — |
| — | — | 1.72 | 0.4669 | -1.670 | — |
| — | — | 1.74 | 0.4841 | -1.653 | — |
| — | — | 0.54 | 0.6490 | -1.488 | — |
Applications
Where neodymium(III) bromide is used.
Frequently Asked Questions
Common questions about neodymium(III) bromide, answered from cross-validated data.
What is NdBr3?
Neodymium(III) bromide is a stable, semiconducting rare-earth halide used primarily as a chemical precursor and in specialized materials research.
What is NdBr3 used for?
What is the band gap of NdBr3?
Is NdBr3 a metal, semiconductor, or insulator?
Is NdBr3 thermodynamically stable?
What is the crystal structure of NdBr3?
What is the density of NdBr3?
How many polymorphs of NdBr3 are known?
What elements does NdBr3 contain?
Where does the data for NdBr3 come from?
How It Compares
As a stable rare-earth halide, NdBr3 serves as a foundational example of the structural and electronic behavior typical of lanthanide trihalides. It represents a well-characterized point of reference for understanding the bonding and coordination geometry within this class of materials, providing a baseline for comparative studies of heavier or lighter rare-earth analogs.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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