CeI3
Cerium(III) iodide · Cerous iodide
Cerium(III) iodide is an inorganic compound consisting of cerium and iodine. It is primarily utilized in the field of radiation detection and lighting technology due to its favorable scintillation properties.
CeI
Overview
Key Properties
Cross-validated computational properties for Cerium(III) iodide, aggregated across 4 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.
0.05–0.74 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
17
4 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CeI3, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 0.74 | 0.0000 | -4.345 | 5.33 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0362 | -4.309 | 5.26 |
| P63/mmc (No. 194) | hexagonal | 0.05 | 0.1122 | -4.233 | 3.94 |
| R3m (No. 160) | Trigonal | — | — | — | 6.11 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 3.95 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 3.98 |
| — | — | — | — | — | 3.90 |
| P63/mmc (No. 194) | — | — | — | — | — |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 6.31 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.17 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 3.94 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 6.60 |
Uses
Applications
Where Cerium(III) iodide is used.
Scintillation detectorsMetal-halide lampsCatalysis
Reference
Frequently Asked Questions
Common questions about Cerium(III) iodide, answered from cross-validated data.
What is CeI3?
Cerium(III) iodide is an inorganic compound consisting of cerium and iodine. It is primarily utilized in the field of radiation detection and lighting technology due to its favorable scintillation properties.
More questions
What is CeI3 used for?
Cerium(III) iodide (CeI3) is used in scintillation detectors, metal-halide lamps, and catalysis.
What is the band gap of CeI3?
Cerium(III) iodide (CeI3) has a DFT-computed band gap of 0.05–0.74 eV across 17 reported structures.
Is CeI3 a metal, semiconductor, or insulator?
With a band gap up to 0.74 eV it is a semiconductor.
Is CeI3 thermodynamically stable?
Yes — Cerium(III) iodide (CeI3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CeI3?
The lowest-energy reported polymorph of Cerium(III) iodide (CeI3) is monoclinic symmetry, space group P21/m (No. 11).
What is the density of CeI3?
The computed density of the ground-state structure of Cerium(III) iodide (CeI3) is 5.33 g/cm³.
How many polymorphs of CeI3 are known?
17 structures of CeI3 are reported across 4 databases, spanning 6 distinct space groups.
What elements does CeI3 contain?
Cerium(III) iodide (CeI3) contains Ce and I (2 elements).
Where does the data for CeI3 come from?
CeI3 data is cross-referenced from materials_project, mpaloe, omat24, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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