LaI3
Lanthanum triiodide · Lanthanum(III) iodide
Lanthanum triiodide is a stable semiconducting lanthanide halide used primarily in specialized optical and detection technologies.
About Lanthanum triiodide
Lanthanum triiodide is a thermodynamically stable inorganic halide that functions as a semiconductor. Its structural integrity and electronic properties make it a subject of significant interest within materials science research, supported by a diverse range of documented structural configurations.
This compound plays a vital role in specialized technological fields where its specific electronic character can be leveraged. As a stable member of the lanthanide halide family, it serves as a foundational material for high-performance optical components and radiation detection systems.
Key Properties
Cross-validated computational properties for Lanthanum triiodide, 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 LaI3. 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 LaI3, 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. |
|---|---|---|---|---|---|
| — | — | 2.19 | 0.0000 | -1.672 | — |
| Cmcm (No. 63) | orthorhombic | 2.07 | 0.0000 | -4.208 | 5.21 |
| Cm (No. 8) | monoclinic | 2.04 | 0.0000 | -1.559 | — |
| — | — | 2.27 | 0.0186 | -1.653 | — |
| — | — | 2.27 | 0.0187 | -1.653 | — |
| — | — | 7.89 | 0.0189 | -1.653 | — |
| — | — | 1.55 | 0.1428 | -1.529 | — |
| P-6m2 (No. 187) | hexagonal | 1.62 | 0.3326 | -1.227 | — |
| — | — | 1.29 | 0.4556 | -1.216 | — |
| — | — | 1.42 | 0.4664 | -1.206 | — |
| P-62m (No. 189) | hexagonal | 1.23 | 0.6432 | -0.916 | — |
| — | — | 0.39 | 0.6458 | -1.026 | — |
Applications
Where Lanthanum triiodide is used.
Frequently Asked Questions
Common questions about Lanthanum triiodide, answered from cross-validated data.
What is LaI3?
Lanthanum triiodide is a stable semiconducting lanthanide halide used primarily in specialized optical and detection technologies.
What is LaI3 used for?
What is the band gap of LaI3?
Is LaI3 a metal, semiconductor, or insulator?
Is LaI3 thermodynamically stable?
What is the crystal structure of LaI3?
What is the density of LaI3?
How many polymorphs of LaI3 are known?
What elements does LaI3 contain?
Where does the data for LaI3 come from?
How It Compares
As a stable lanthanide halide, Lanthanum triiodide represents a key reference point for understanding the structural and electronic behavior of heavy-metal triiodides. It serves as a primary example of how lanthanum-based compounds maintain stability while providing the semiconducting characteristics necessary for advanced material design.
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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