ThI4
Thorium tetraiodide is a stable semiconducting compound of thorium and iodine used in chemical synthesis and metallurgical processes.
About ThI4
Thorium tetraiodide is a thermodynamically stable inorganic compound that exists on the convex hull, indicating significant structural robustness. As a semiconducting material, it exhibits distinct electronic properties that differentiate it from more common ionic halides. Its presence across multiple databases highlights its importance in fundamental materials research and specialized chemical synthesis. The compound is primarily utilized in high-temperature processes and as a precursor in the production of high-purity thorium metal. Its stability makes it a reliable subject for studying actinide-halogen bonding and coordination chemistry in solid-state systems.
Key Properties
Cross-validated computational properties for ThI4, 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 ThI4. 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 ThI4, 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. |
|---|---|---|---|---|---|
| — | — | 2.07 | 0.0000 | -1.373 | — |
| P21/c (No. 14) | monoclinic | 1.98 | 0.0000 | -1.261 | — |
| P21/c (No. 14) | monoclinic | 1.85 | 0.0000 | -4.242 | 5.62 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.00 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.28 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.25 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.30 |
Applications
Where ThI4 is used.
Frequently Asked Questions
Common questions about ThI4, answered from cross-validated data.
What is ThI4?
Thorium tetraiodide is a stable semiconducting compound of thorium and iodine used in chemical synthesis and metallurgical processes.
What is ThI4 used for?
What is the band gap of ThI4?
Is ThI4 a metal, semiconductor, or insulator?
Is ThI4 thermodynamically stable?
What is the crystal structure of ThI4?
How many polymorphs of ThI4 are known?
What elements does ThI4 contain?
Where does the data for ThI4 come from?
How It Compares
As a standalone member of its class in this context, thorium tetraiodide serves as a primary reference point for actinide halides. It demonstrates the characteristic stability and semiconducting behavior expected of heavy-element iodides, providing a baseline for understanding how thorium interacts with halogen ligands to form stable, well-defined crystalline lattices.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze ThI4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →