NiBr2
nickel(II) bromide · nickel dibromide
Nickel(II) bromide is a stable, semiconducting inorganic salt widely utilized as a catalyst and chemical precursor.
About nickel(II) bromide
Nickel(II) bromide is a thermodynamically stable inorganic halide that exhibits semiconducting electronic properties. Its structural versatility is evidenced by a wide variety of reported crystallographic arrangements, making it a subject of significant interest in solid-state chemistry research. The compound serves as a critical precursor in coordination chemistry and organic synthesis. Its ability to form stable complexes allows it to function effectively as a catalyst or reagent in various chemical transformations, leveraging the unique electronic characteristics of the nickel center.
Key Properties
Cross-validated computational properties for nickel(II) 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 NiBr2. 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 NiBr2, 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. |
|---|---|---|---|---|---|
| — | — | 0.72 | 0.0000 | -0.588 | — |
| R-3m (No. 166) | trigonal | 0.45 | 0.0000 | -0.373 | — |
| R-3m (No. 166) | trigonal | 0.37 | 0.0000 | -3.770 | 4.77 |
| — | — | 0.61 | 0.0056 | -0.583 | — |
| — | — | 0.71 | 0.0077 | -0.581 | — |
| — | — | 0.48 | 0.0770 | -0.511 | — |
| — | — | 0.00 | 0.1072 | -0.481 | — |
| R-3m (No. 166) | trigonal | 0.76 | 0.4829 | -3.287 | 0.20 |
| — | — | 0.00 | 1.7146 | 1.126 | — |
| Cm (No. 8) | monoclinic | — | — | — | 4.29 |
| P-1 (No. 2) | triclinic | — | — | — | 5.28 |
| Pc (No. 7) | monoclinic | — | — | — | 5.76 |
Applications
Where nickel(II) bromide is used.
Frequently Asked Questions
Common questions about nickel(II) bromide, answered from cross-validated data.
What is NiBr2?
Nickel(II) bromide is a stable, semiconducting inorganic salt widely utilized as a catalyst and chemical precursor.
What is NiBr2 used for?
What is the band gap of NiBr2?
Is NiBr2 a metal, semiconductor, or insulator?
Is NiBr2 thermodynamically stable?
What is the crystal structure of NiBr2?
How many polymorphs of NiBr2 are known?
What elements does NiBr2 contain?
Where does the data for NiBr2 come from?
How It Compares
As a stable member of the nickel halide family, this compound is distinguished by its robust thermodynamic profile and its well-documented structural diversity, which facilitates its reliable performance in specialized chemical processes.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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