NbBr5
Niobium pentabromide · Niobium(V) bromide
Niobium pentabromide is a stable semiconducting halide compound widely used as a precursor in chemical synthesis and materials research.
About Niobium pentabromide
Niobium pentabromide is a stable inorganic halide that serves as a vital component in the study of niobium chemistry. Its semiconducting nature and structural reliability make it a key subject for researchers investigating halide-based material properties. The compound is frequently utilized in specialized chemical synthesis, acting as a reactive intermediate for the production of various niobium-containing complexes and thin-film deposition processes. Its presence on the convex hull underscores its inherent stability, providing a robust foundation for synthetic applications in industrial and laboratory settings.
Key Properties
Cross-validated computational properties for Niobium pentabromide, 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 NbBr5. 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 NbBr5, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.56 | 0.0000 | -4.366 | 4.09 |
| — | — | 1.48 | 0.0000 | -1.117 | — |
| Pnma (No. 62) | orthorhombic | 1.41 | 0.0000 | -0.886 | — |
| P-1 (No. 2) | triclinic | 1.59 | 0.0006 | -4.365 | 4.09 |
| P-1 (No. 2) | triclinic | 1.47 | 0.0007 | -0.886 | — |
| P-1 (No. 2) | triclinic | 1.47 | 0.0007 | -0.886 | — |
| — | — | 1.63 | 0.0039 | -1.113 | — |
| — | — | 1.90 | 0.0086 | -1.109 | — |
| — | — | 2.04 | 0.0097 | -1.108 | — |
| — | — | 1.47 | 0.0167 | -1.100 | — |
| P-1 (No. 2) | triclinic | 0.23 | 3.1954 | -1.170 | 3.72 |
| P-1 (No. 2) | triclinic | — | — | — | 4.50 |
Applications
Where Niobium pentabromide is used.
Frequently Asked Questions
Common questions about Niobium pentabromide, answered from cross-validated data.
What is NbBr5?
Niobium pentabromide is a stable semiconducting halide compound widely used as a precursor in chemical synthesis and materials research.
What is NbBr5 used for?
What is the band gap of NbBr5?
Is NbBr5 a metal, semiconductor, or insulator?
Is NbBr5 thermodynamically stable?
What is the crystal structure of NbBr5?
What is the density of NbBr5?
How many polymorphs of NbBr5 are known?
What elements does NbBr5 contain?
Where does the data for NbBr5 come from?
How It Compares
As a primary halide of niobium, this compound represents a fundamental building block in the field of transition metal chemistry. It serves as a benchmark for understanding the reactivity and structural characteristics of high-valent niobium halides, functioning as a critical reference point for the development of related organometallic and inorganic derivatives.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze NbBr5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →