InI3
indium(III) iodide · indium triiodide
Indium(III) iodide is a stable, semiconducting inorganic halide widely utilized as a versatile precursor in chemical synthesis.
About indium(III) iodide
Indium(III) iodide is a stable inorganic compound composed of indium and iodine. As a semiconducting material, it serves as a critical precursor in the synthesis of various indium-containing compounds and organometallic complexes. Its structural integrity is well-documented, supported by a significant number of reported crystal structures across multiple databases.
Because it exists on the convex hull, this compound is thermodynamically favored, making it a reliable reagent for laboratory and industrial chemical processes. Its unique electronic properties and reactivity profile allow it to function effectively in catalytic applications and as a building block for advanced materials.
Key Properties
Cross-validated computational properties for indium(III) 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 InI3. 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 InI3, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.28 | 0.0000 | -2.614 | 4.39 |
| P21/c (No. 14) | monoclinic | 1.88 | 0.0000 | -0.459 | — |
| — | — | 2.16 | 0.0001 | -0.627 | — |
| — | — | 1.84 | 0.0025 | -0.625 | — |
| — | — | 1.75 | 0.0026 | -0.624 | — |
| — | — | 1.57 | 0.0031 | -0.624 | — |
| — | — | 0.79 | 0.0385 | -0.589 | — |
| C2/m (No. 12) | monoclinic | 0.49 | 0.2044 | -0.255 | — |
| — | — | 0.00 | 0.2515 | -0.376 | — |
| — | — | 1.47 | 0.2658 | -0.361 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.3925 | -0.067 | — |
| — | — | 0.00 | 0.4128 | -0.214 | — |
Applications
Where indium(III) iodide is used.
Frequently Asked Questions
Common questions about indium(III) iodide, answered from cross-validated data.
What is InI3?
Indium(III) iodide is a stable, semiconducting inorganic halide widely utilized as a versatile precursor in chemical synthesis.
What is InI3 used for?
What is the band gap of InI3?
Is InI3 a metal, semiconductor, or insulator?
Is InI3 thermodynamically stable?
What is the crystal structure of InI3?
What is the density of InI3?
How many polymorphs of InI3 are known?
What elements does InI3 contain?
Where does the data for InI3 come from?
How It Compares
As a primary indium halide, indium(III) iodide serves as a foundational member within its chemical class, providing a stable platform for studying indium-halogen bonding dynamics and coordination chemistry in the absence of other complex derivatives.
Data sources & attribution
- 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)
- 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)
- 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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