NbCl5
Niobium pentachloride · Niobium(V) chloride
Niobium pentachloride is a stable, semiconducting chemical compound widely used as a precursor and catalyst in synthetic chemistry.
About Niobium pentachloride
Niobium pentachloride is a thermodynamically stable halide compound that serves as a critical building block in inorganic and organometallic chemistry. Its semiconducting electronic character and structural versatility make it a highly valued reagent for the preparation of various niobium-containing materials.
Due to its high reactivity and ability to act as a strong Lewis acid, this compound is frequently employed in the synthesis of niobium complexes and as a catalyst in organic transformations. Its well-documented structural profile across multiple databases highlights its importance as a foundational material in chemical research.
Key Properties
Cross-validated computational properties for Niobium pentachloride, 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 NbCl5. 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 NbCl5, 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. |
|---|---|---|---|---|---|
| — | — | 2.60 | 0.0000 | -1.532 | — |
| C2/m (No. 12) | monoclinic | 2.22 | 0.0000 | -4.967 | 2.60 |
| C2/m (No. 12) | monoclinic | 2.06 | 0.0000 | -1.266 | — |
| P21/c (No. 14) | monoclinic | 2.29 | 0.0007 | -4.966 | 2.62 |
| — | — | 2.72 | 0.0043 | -1.528 | — |
| — | — | 2.28 | 0.0082 | -1.524 | — |
| — | — | 2.58 | 0.0097 | -1.523 | — |
| — | — | 2.69 | 0.0131 | -1.519 | — |
| Pmm2 (No. 25) | orthorhombic | 2.62 | 0.1488 | -1.117 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 2.79 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.33 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.35 |
Applications
Where Niobium pentachloride is used.
Frequently Asked Questions
Common questions about Niobium pentachloride, answered from cross-validated data.
What is NbCl5?
Niobium pentachloride is a stable, semiconducting chemical compound widely used as a precursor and catalyst in synthetic chemistry.
What is NbCl5 used for?
What is the band gap of NbCl5?
Is NbCl5 a metal, semiconductor, or insulator?
Is NbCl5 thermodynamically stable?
What is the crystal structure of NbCl5?
What is the density of NbCl5?
How many polymorphs of NbCl5 are known?
What elements does NbCl5 contain?
Where does the data for NbCl5 come from?
How It Compares
As a primary niobium halide, this compound serves as a fundamental reference point for the study of transition metal pentahalides, providing essential insights into the chemical behavior and reactivity patterns of high-valent niobium species.
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)
- 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.
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