HI3
triiodide
This compound is a polyiodide species typically found in aqueous solutions containing iodine and iodide ions. It plays a significant role in chemical equilibrium and is frequently utilized in analytical chemistry and electrochemical processes.
HI
Overview
Key Properties
Cross-validated computational properties for HI3, aggregated across 4 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.
1.15–1.28 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
12
4 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for HI3, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.15 | 0.0000 | -2.262 | 3.50 |
| P-1 (No. 2) | triclinic | 1.28 | 0.0735 | -2.188 | 2.38 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 7.90 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 4.62 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 5.02 |
| P-1 (No. 2) | — | — | — | — | — |
| — | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| — | — | — | — | — | — |
| Pmc21 (No. 26) | Orthorhombic | — | — | — | 8.02 |
| Pmc21 (No. 26) | Orthorhombic | — | — | — | 4.38 |
| Pmc21 (No. 26) | Orthorhombic | — | — | — | 4.91 |
Uses
Applications
Where HI3 is used.
Iodometric titrationStarch indicator testingElectrolyte components in dye-sensitized solar cells
Reference
Frequently Asked Questions
Common questions about HI3, answered from cross-validated data.
What is HI3?
This compound is a polyiodide species typically found in aqueous solutions containing iodine and iodide ions. It plays a significant role in chemical equilibrium and is frequently utilized in analytical chemistry and electrochemical processes.
More questions
What is HI3 used for?
HI3 is used in iodometric titration, starch indicator testing, and electrolyte components in dye-sensitized solar cells.
What is the band gap of HI3?
HI3 has a DFT-computed band gap of 1.15–1.28 eV across 12 reported structures.
Is HI3 a metal, semiconductor, or insulator?
With a band gap up to 1.28 eV it is a semiconductor.
Is HI3 thermodynamically stable?
Yes — HI3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of HI3?
The lowest-energy reported polymorph of HI3 is triclinic symmetry, space group P-1 (No. 2).
What is the density of HI3?
The computed density of the ground-state structure of HI3 is 3.50 g/cm³.
How many polymorphs of HI3 are known?
12 structures of HI3 are reported across 4 databases, spanning 4 distinct space groups.
What elements does HI3 contain?
HI3 contains H and I (2 elements).
Where does the data for HI3 come from?
HI3 data is cross-referenced from materials_project, mpaloe, jarvis, alexandria.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- alexandria — Data from alexandria.
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