ZrI3
ZrI3 is a stable, semiconducting inorganic compound consisting of zirconium and iodine atoms.
About ZrI3
ZrI3 is a semiconducting compound composed of zirconium and iodine. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration within the zirconium-iodide system. Its electronic character suggests potential utility in specialized semiconductor applications where specific band structures are required.
Given its status as a well-documented material with numerous reported structures across multiple databases, ZrI3 serves as a significant subject for structural research. Its stability and composition make it an intriguing candidate for investigations into low-dimensional electronic materials and solid-state chemistry.
Key Properties
Cross-validated computational properties for ZrI3, 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 ZrI3. 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 ZrI3, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 0.16 | 0.0000 | -4.527 | 4.68 |
| — | — | 0.00 | 0.0000 | -1.089 | — |
| P63/mcm (No. 193) | hexagonal | 0.00 | 0.0000 | -0.984 | — |
| P63/mcm (No. 193) | hexagonal | 0.00 | 0.0002 | -0.984 | — |
| P63/mcm (No. 193) | hexagonal | 0.00 | 0.0003 | -0.984 | — |
| — | — | 0.00 | 0.0023 | -1.087 | — |
| P63/mcm (No. 193) | hexagonal | 0.00 | 0.0042 | -4.523 | 4.90 |
| Pmmn (No. 59) | orthorhombic | 0.26 | 0.0098 | -0.974 | — |
| — | — | 0.00 | 0.1422 | -0.947 | — |
| — | — | 0.00 | 0.1820 | -0.907 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.6541 | -0.330 | — |
| — | — | 0.00 | 0.9697 | -0.119 | — |
Applications
Where ZrI3 is used.
Frequently Asked Questions
Common questions about ZrI3, answered from cross-validated data.
What is ZrI3?
ZrI3 is a stable, semiconducting inorganic compound consisting of zirconium and iodine atoms.
What is ZrI3 used for?
What is the band gap of ZrI3?
Is ZrI3 a metal, semiconductor, or insulator?
Is ZrI3 thermodynamically stable?
What is the crystal structure of ZrI3?
How many polymorphs of ZrI3 are known?
What elements does ZrI3 contain?
Where does the data for ZrI3 come from?
How It Compares
As a stable binary halide, ZrI3 occupies a unique position in the landscape of zirconium-based materials. While it lacks direct structural siblings in this specific context, it serves as a foundational example of how transition metal halides can achieve thermodynamic stability, providing a benchmark for the synthesis and characterization of other complex metal-iodide systems.
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.
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