MoI2
Molybdenum diiodide is a thermodynamically stable semiconducting compound composed of molybdenum and iodine.
About MoI2
Molybdenum diiodide is a semiconducting inorganic compound that maintains thermodynamic stability on the convex hull. Its structural versatility is highlighted by a significant number of reported configurations across major materials databases, reflecting its complex bonding nature.
As a member of the transition metal halide family, this compound is of interest for fundamental studies into electronic behavior and structural polymorphism. Its stability makes it a compelling candidate for further exploration in materials science research.
Key Properties
Cross-validated computational properties for MoI2, 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 MoI2. 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 MoI2, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 1.93 | 0.0000 | -5.274 | 5.17 |
| — | — | 1.85 | 0.0000 | -0.500 | — |
| Pmmm (No. 47) | orthorhombic | 0.08 | 0.4816 | 0.482 | — |
| — | — | 0.00 | 0.7187 | 0.219 | — |
| — | — | 0.00 | 0.9634 | 0.463 | — |
| — | — | 0.00 | 2.4103 | 1.910 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.16 |
| P1 (No. 1) | triclinic | — | — | — | 7.80 |
| P-1 (No. 2) | triclinic | — | — | — | 4.66 |
| P1 (No. 1) | triclinic | — | — | — | 5.46 |
| P-1 (No. 2) | triclinic | — | — | — | 5.64 |
| P1 (No. 1) | triclinic | — | — | — | 5.56 |
Applications
Where MoI2 is used.
Frequently Asked Questions
Common questions about MoI2, answered from cross-validated data.
What is MoI2?
Molybdenum diiodide is a thermodynamically stable semiconducting compound composed of molybdenum and iodine.
What is MoI2 used for?
What is the band gap of MoI2?
Is MoI2 a metal, semiconductor, or insulator?
Is MoI2 thermodynamically stable?
What is the crystal structure of MoI2?
What is the density of MoI2?
How many polymorphs of MoI2 are known?
What elements does MoI2 contain?
Where does the data for MoI2 come from?
Related Research
How It Compares
As a distinct transition metal halide, MoI2 occupies a unique position in materials research due to its confirmed thermodynamic stability. Unlike many less stable halides that require specific synthesis conditions, this compound represents a robust structural archetype within its chemical class.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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