MgI2
Magnesium iodide · Magnesium diiodide
Magnesium iodide is a stable, insulating inorganic salt frequently utilized as a catalyst and reagent in complex organic synthesis.
About Magnesium iodide
Magnesium iodide is a thermodynamically stable halide compound that functions as a wide-band-gap insulator. Its chemical behavior is defined by the high electronegativity of iodine paired with the alkaline earth metal magnesium, resulting in a compound that is well-suited for specialized chemical reactions. The material is characterized by significant structural diversity, with numerous reported configurations across scientific databases, reflecting its versatility in solid-state chemistry. It serves as a critical reagent in organic synthesis, particularly in the formation of carbon-carbon bonds and various functional group transformations. Its role as a Lewis acid makes it an essential component in pharmaceutical manufacturing and the development of fine chemicals where precise catalytic control is required.
Key Properties
Cross-validated computational properties for Magnesium iodide, 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 MgI2. 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 MgI2, 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-3m1 (No. 164) | trigonal | 3.63 | 0.0000 | -1.126 | — |
| P-3m1 (No. 164) | trigonal | 3.61 | 0.0000 | -2.863 | 4.26 |
| — | — | 0.00 | 0.0000 | -1.176 | — |
| — | — | 0.00 | 0.0006 | -1.176 | — |
| — | — | 3.54 | 0.0011 | -1.175 | — |
| — | — | 3.59 | 0.0013 | -1.175 | — |
| — | — | 3.59 | 0.0016 | -1.175 | — |
| — | — | 3.68 | 0.0017 | -1.174 | — |
| — | — | 3.59 | 0.0017 | -1.174 | — |
| — | — | 3.43 | 0.0026 | -1.174 | — |
| — | — | 3.63 | 0.0040 | -1.172 | — |
| — | — | 3.94 | 0.0292 | -1.147 | — |
Applications
Where Magnesium iodide is used.
Frequently Asked Questions
Common questions about Magnesium iodide, answered from cross-validated data.
What is MgI2?
Magnesium iodide is a stable, insulating inorganic salt frequently utilized as a catalyst and reagent in complex organic synthesis.
What is MgI2 used for?
What is the band gap of MgI2?
Is MgI2 a metal, semiconductor, or insulator?
Is MgI2 thermodynamically stable?
What is the crystal structure of MgI2?
How many polymorphs of MgI2 are known?
What elements does MgI2 contain?
Where does the data for MgI2 come from?
How It Compares
As a stable halide, magnesium iodide represents a fundamental example of alkaline earth metal iodides. It is distinguished by its insulating electronic nature and its reliability as a reagent, positioning it as a cornerstone compound for laboratory-scale synthetic applications where stability and reactivity must be carefully balanced.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
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