ZrI2
ZrI2 is a stable, semiconducting zirconium iodide compound that is well-documented in structural materials databases.
About ZrI2
ZrI2 is a thermodynamically stable inorganic compound consisting of zirconium and iodine. As a semiconducting material, it represents a distinct chemical phase within the zirconium-iodide system, characterized by its position on the convex hull which confirms its inherent stability under standard conditions.
The compound is recognized for its structural diversity, supported by extensive data entries across multiple materials databases. Its electronic properties make it a subject of interest for researchers investigating the fundamental behavior of transition metal halides and their potential utility in specialized chemical synthesis or electronic applications.
Key Properties
Cross-validated computational properties for ZrI2, 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 ZrI2. 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 ZrI2, 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. |
|---|---|---|---|---|---|
| — | — | 0.40 | 0.0000 | -1.004 | — |
| Pmn21 (No. 31) | orthorhombic | 0.28 | 0.0000 | -5.011 | 5.62 |
| P21/m (No. 11) | monoclinic | 0.21 | 0.0000 | -0.927 | — |
| P21/m (No. 11) | monoclinic | 0.23 | 0.0000 | -5.011 | 5.64 |
| — | — | 0.40 | 0.0001 | -1.004 | — |
| Pmn21 (No. 31) | orthorhombic | 0.22 | 0.0004 | -0.927 | — |
| — | — | 0.71 | 0.0257 | -0.978 | — |
| R-3 (No. 148) | trigonal | 0.08 | 0.0590 | -4.952 | 5.31 |
| R-3 (No. 148) | trigonal | 0.00 | 0.0724 | -0.855 | — |
| — | — | 0.00 | 0.0795 | -0.925 | — |
| — | — | 0.00 | 0.3846 | -0.620 | — |
| — | — | 0.00 | 0.7020 | -0.302 | — |
Applications
Where ZrI2 is used.
Frequently Asked Questions
Common questions about ZrI2, answered from cross-validated data.
What is ZrI2?
ZrI2 is a stable, semiconducting zirconium iodide compound that is well-documented in structural materials databases.
What is ZrI2 used for?
What is the band gap of ZrI2?
Is ZrI2 a metal, semiconductor, or insulator?
Is ZrI2 thermodynamically stable?
What is the crystal structure of ZrI2?
What is the density of ZrI2?
How many polymorphs of ZrI2 are known?
What elements does ZrI2 contain?
Where does the data for ZrI2 come from?
How It Compares
As a standalone entry within this specific chemical grouping, ZrI2 serves as a foundational reference point for understanding the stability and electronic behavior of zirconium-based halides. Its status as a thermodynamically stable semiconductor provides a critical baseline for future comparative studies involving other transition metal iodides.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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