InI2
InI2 is a thermodynamically stable semiconducting compound formed from indium and iodine.
About InI2
InI2 is a thermodynamically stable compound composed of indium and iodine. As a semiconducting material, it occupies a distinct position in halide chemistry, characterized by its presence on the convex hull, which indicates high structural stability under standard conditions. Its electronic nature makes it a subject of interest for fundamental studies in solid-state physics and materials science.
With a significant number of reported structures across major databases, this compound is well-documented in the scientific literature. Its stability and semiconducting behavior suggest potential utility in specialized electronic or optoelectronic applications where specific halide-based structural frameworks are required.
Key Properties
Cross-validated computational properties for InI2, 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 InI2. 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 InI2, 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. |
|---|---|---|---|---|---|
| Pnna (No. 52) | orthorhombic | 1.79 | 0.0000 | -2.699 | 4.57 |
| — | — | 1.74 | 0.0000 | -0.635 | — |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.0706 | -0.420 | — |
| — | — | 0.00 | 0.0986 | -0.537 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.3576 | -0.133 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.3999 | -0.091 | — |
| — | — | 0.00 | 0.6799 | 0.045 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 5.90 |
| Cm (No. 8) | monoclinic | — | — | — | 6.01 |
| P1 (No. 1) | triclinic | — | — | — | 7.50 |
| P-1 (No. 2) | triclinic | — | — | — | 6.27 |
| P-1 (No. 2) | triclinic | — | — | — | 4.39 |
Applications
Where InI2 is used.
Frequently Asked Questions
Common questions about InI2, answered from cross-validated data.
What is InI2?
InI2 is a thermodynamically stable semiconducting compound formed from indium and iodine.
What is InI2 used for?
What is the band gap of InI2?
Is InI2 a metal, semiconductor, or insulator?
Is InI2 thermodynamically stable?
What is the crystal structure of InI2?
What is the density of InI2?
How many polymorphs of InI2 are known?
What elements does InI2 contain?
Where does the data for InI2 come from?
How It Compares
As a stable semiconducting halide, InI2 serves as a foundational example of indium-iodine bonding architectures. While it does not share its class with other specific compounds in this context, it represents a key reference point for understanding the structural diversity and thermodynamic preferences of indium halides.
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)
- 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)
- 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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