NbI5
Niobium pentaiodide is a thermodynamically stable semiconducting material consisting of niobium and iodine atoms.
About NbI5
Niobium pentaiodide is a semiconducting inorganic compound composed of niobium and iodine. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined chemical state that has been the subject of extensive structural investigation across multiple databases. Its electronic character makes it a candidate of interest for studies involving halide-based semiconductors. The material is primarily utilized in specialized chemical synthesis and as a precursor in materials science research where high-purity niobium or iodine sources are required. Its stability ensures reliable performance in controlled experimental environments, facilitating its use in vapor transport processes and solid-state chemistry applications.
Key Properties
Cross-validated computational properties for NbI5, 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 NbI5. 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 NbI5, 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. |
|---|---|---|---|---|---|
| — | — | 1.00 | 0.0000 | -0.574 | — |
| P-1 (No. 2) | triclinic | 0.94 | 0.0000 | -3.701 | 4.83 |
| P-1 (No. 2) | triclinic | 0.69 | 0.0000 | -0.449 | — |
| P-1 (No. 2) | triclinic | 0.69 | 0.0003 | -0.449 | — |
| — | — | 1.00 | 0.0025 | -0.571 | — |
| P21/c (No. 14) | monoclinic | 0.54 | 0.0101 | -0.439 | — |
| P21/c (No. 14) | monoclinic | 0.60 | 0.0160 | -3.685 | 4.85 |
| — | — | 0.57 | 0.0195 | -0.554 | — |
| — | — | 1.41 | 0.0220 | -0.552 | — |
| P-1 (No. 2) | triclinic | 0.00 | 2.9953 | -0.705 | 4.47 |
| P-1 (No. 2) | triclinic | — | — | — | 5.91 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.61 |
Applications
Where NbI5 is used.
Frequently Asked Questions
Common questions about NbI5, answered from cross-validated data.
What is NbI5?
Niobium pentaiodide is a thermodynamically stable semiconducting material consisting of niobium and iodine atoms.
What is NbI5 used for?
What is the band gap of NbI5?
Is NbI5 a metal, semiconductor, or insulator?
Is NbI5 thermodynamically stable?
What is the crystal structure of NbI5?
What is the density of NbI5?
How many polymorphs of NbI5 are known?
What elements does NbI5 contain?
Where does the data for NbI5 come from?
How It Compares
As a distinct niobium halide, this compound serves as a critical reference point within the broader family of transition metal iodides. It occupies a unique position in the landscape of binary halides, offering specific structural characteristics that differentiate it from more common niobium-based compounds, providing a focused model for understanding metal-halogen bonding and semiconducting behavior.
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)
- 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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