NbIO2
NbIO2 is a stable, semiconducting inorganic compound consisting of niobium, iodine, and oxygen.
About NbIO2
NbIO2 is a distinct inorganic compound composed of niobium, iodine, and oxygen. As a thermodynamically stable material situated on the convex hull, it represents a robust phase that maintains structural integrity under standard conditions.
Characterized as a semiconductor, this material is of significant interest for fundamental research into complex oxide-halide systems. Its existence across multiple reported structures highlights its versatility and the ongoing scientific effort to map its electronic potential.
Key Properties
Cross-validated computational properties for NbIO2, 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 NbIO2. 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 NbIO2, 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 | 0.80 | 0.0000 | -2.055 | — |
| Pnma (No. 62) | orthorhombic | 0.80 | 0.0001 | -2.055 | — |
| — | — | 0.90 | 0.0022 | -2.164 | — |
| Pnma (No. 62) | orthorhombic | 1.04 | 0.0867 | -7.642 | 5.18 |
| P4mm (No. 99) | tetragonal | 0.00 | 0.5369 | -1.518 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 5.03 |
| C2/m (No. 12) | monoclinic | — | — | — | 8.26 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.69 |
| Pmm2 (No. 25) | orthorhombic | — | — | — | 6.40 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 6.36 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 6.34 |
Frequently Asked Questions
Common questions about NbIO2, answered from cross-validated data.
What is NbIO2?
NbIO2 is a stable, semiconducting inorganic compound consisting of niobium, iodine, and oxygen.
What is the band gap of NbIO2?
Is NbIO2 a metal, semiconductor, or insulator?
Is NbIO2 thermodynamically stable?
What is the crystal structure of NbIO2?
How many polymorphs of NbIO2 are known?
What elements does NbIO2 contain?
Where does the data for NbIO2 come from?
How It Compares
As a unique member of the niobium-iodine-oxygen system, NbIO2 serves as a foundational reference point for exploring the electronic and structural behavior of mixed-anion compounds where no direct siblings are currently classified.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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