InI
Indium(I) iodide · Indium monoiodide
Indium(I) iodide is a stable, semiconducting inorganic compound composed of indium and iodine.
About Indium(I) iodide
Indium(I) iodide is a distinct binary halide that occupies a stable position on the thermodynamic convex hull. As a semiconducting material, it exhibits electronic properties that make it a subject of interest for fundamental solid-state physics and materials science research.
With a significant number of reported structures across various databases, this compound is well-documented in the scientific literature. Its structural versatility and stability underscore its importance as a representative member of the indium-iodine system.
Key Properties
Cross-validated computational properties for Indium(I) iodide, 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 InI. 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 InI, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 1.76 | 0.0000 | -0.552 | — |
| — | — | 1.35 | 0.0000 | -0.565 | — |
| Cmcm (No. 63) | orthorhombic | 1.34 | 0.0000 | -2.794 | 5.31 |
| — | — | 1.43 | 0.0009 | -0.564 | — |
| — | — | 1.28 | 0.0035 | -0.562 | — |
| — | — | 1.28 | 0.0038 | -0.561 | — |
| Cmcm (No. 63) | orthorhombic | 1.62 | 0.0129 | -0.539 | — |
| Fm-3m (No. 225) | cubic | 1.54 | 0.0212 | -0.531 | — |
| P4/mmm (No. 123) | tetragonal | 1.10 | 0.0442 | -0.508 | — |
| — | — | 0.99 | 0.0534 | -0.512 | — |
| P-6m2 (No. 187) | hexagonal | 1.02 | 0.0571 | -0.495 | — |
| — | — | 2.05 | 0.0992 | -0.466 | — |
Applications
Where Indium(I) iodide is used.
Frequently Asked Questions
Common questions about Indium(I) iodide, answered from cross-validated data.
What is InI?
Indium(I) iodide is a stable, semiconducting inorganic compound composed of indium and iodine.
What is InI used for?
What is the band gap of InI?
Is InI a metal, semiconductor, or insulator?
Is InI thermodynamically stable?
What is the crystal structure of InI?
How many polymorphs of InI are known?
What elements does InI contain?
Where does the data for InI come from?
How It Compares
As a stable binary halide, InI serves as a foundational reference point for understanding the bonding and structural trends within indium-based semiconducting compounds.
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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