I4Nb
I4Nb is a thermodynamically stable semiconducting compound composed of niobium and iodine.
About I4Nb
I4Nb is a distinct niobium-based iodide compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement of niobium and iodine atoms. Its stability suggests potential for integration into specialized electronic or chemical systems where reliable structural integrity is required.
This material is primarily studied for its unique stoichiometry and the interplay between its metallic and halogen components. Its existence as a stable phase makes it a compelling subject for researchers investigating the fundamental properties of metal-halide systems and their potential for future technological applications.
Key Properties
Cross-validated computational properties for I4Nb, 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 I4Nb. 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 I4Nb, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 0.48 | 0.0000 | -4.006 | 5.13 |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.48 |
Applications
Where I4Nb is used.
Frequently Asked Questions
Common questions about I4Nb, answered from cross-validated data.
What is I4Nb?
I4Nb is a thermodynamically stable semiconducting compound composed of niobium and iodine.
What is I4Nb used for?
What is the band gap of I4Nb?
Is I4Nb a metal, semiconductor, or insulator?
Is I4Nb thermodynamically stable?
What is the crystal structure of I4Nb?
What is the density of I4Nb?
How many polymorphs of I4Nb are known?
What elements does I4Nb contain?
Where does the data for I4Nb come from?
How It Compares
As a standalone entry in this specific compositional space, I4Nb serves as a foundational example of stable niobium-iodide chemistry, providing a benchmark for understanding how niobium coordinates with halogens to form semiconducting structures.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- alexandria — Data from alexandria.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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