HI3
HI3 is a thermodynamically stable, semiconducting compound consisting of hydrogen and iodine.
About HI3
HI3 is a unique inorganic compound composed of hydrogen and iodine. As a thermodynamically stable material situated on the convex hull, it represents a well-defined structural configuration that has been documented across multiple scientific databases. Its electronic character as a semiconductor makes it an intriguing subject for research into specialized electronic and chemical behaviors. The compound's existence across numerous reported structures highlights its significance in fundamental materials science studies. By analyzing its atomic arrangement, researchers can better understand the stability and bonding interactions within this specific hydrogen-iodide system.
Key Properties
Cross-validated computational properties for HI3, aggregated across 5 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 HI3. 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 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 |
| Cm (No. 8) | monoclinic | 0.80 | 0.0356 | 0.035 | — |
| P-1 (No. 2) | triclinic | 0.99 | 0.0495 | 0.049 | — |
| P-1 (No. 2) | triclinic | 1.28 | 0.0735 | -2.188 | 2.38 |
| — | — | 0.00 | 0.6525 | 0.615 | — |
| — | — | 0.00 | 0.6717 | 0.635 | — |
| — | — | 0.00 | 0.9442 | 0.907 | — |
| — | — | 0.00 | 0.9694 | 0.932 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.82 |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 4.91 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 4.62 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 7.90 |
Frequently Asked Questions
Common questions about HI3, answered from cross-validated data.
What is HI3?
HI3 is a thermodynamically stable, semiconducting compound consisting of hydrogen and iodine.
What is the band gap of HI3?
Is HI3 a metal, semiconductor, or insulator?
Is HI3 thermodynamically stable?
What is the crystal structure of HI3?
What is the density of HI3?
How many polymorphs of HI3 are known?
What elements does HI3 contain?
Where does the data for HI3 come from?
How It Compares
As a distinct chemical entity, HI3 occupies a singular position in its class, serving as a primary reference point for understanding the interplay between hydrogen and iodine in stable, semiconducting configurations.
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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (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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