CrI2
Chromium(II) iodide · Chromous iodide
Chromium(II) iodide is a metal halide compound consisting of chromium and iodine. It is primarily utilized as a precursor in chemical synthesis and as a catalyst in various organic reactions.
CrI
Overview
Key Properties
Cross-validated computational properties for Chromium(II) 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.
0.26 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.
0.085 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
59
3 databases, 20 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CrI2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.26 | 0.0854 | -4.791 | 4.47 |
| Cmc21 (No. 36) | orthorhombic | 0.00 | 0.0938 | -4.783 | 4.36 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.1082 | -4.768 | 4.85 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.60 |
| R-3m (No. 166) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.08 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.14 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.30 |
| P21/m (No. 11) | Monoclinic | — | — | — | 6.21 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.60 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.87 |
| C2 (No. 5) | Monoclinic | — | — | — | 5.97 |
Uses
Applications
Where Chromium(II) iodide is used.
Chemical synthesisCatalysisLaboratory research
Reference
Frequently Asked Questions
Common questions about Chromium(II) iodide, answered from cross-validated data.
What is CrI2?
Chromium(II) iodide is a metal halide compound consisting of chromium and iodine. It is primarily utilized as a precursor in chemical synthesis and as a catalyst in various organic reactions.
More questions
What is CrI2 used for?
Chromium(II) iodide (CrI2) is used in chemical synthesis, catalysis, and laboratory research.
What is the band gap of CrI2?
Chromium(II) iodide (CrI2) has a DFT-computed band gap of 0.26 eV across 59 reported structures.
Is CrI2 a metal, semiconductor, or insulator?
With a band gap up to 0.26 eV it is a semiconductor.
Is CrI2 thermodynamically stable?
Chromium(II) iodide (CrI2) has a lowest energy above hull of 0.085 eV/atom (metastable).
What is the crystal structure of CrI2?
The lowest-energy reported polymorph of Chromium(II) iodide (CrI2) is monoclinic symmetry, space group C2/m (No. 12).
What is the density of CrI2?
The computed density of the ground-state structure of Chromium(II) iodide (CrI2) is 4.47 g/cm³.
How many polymorphs of CrI2 are known?
59 structures of CrI2 are reported across 3 databases, spanning 20 distinct space groups.
What elements does CrI2 contain?
Chromium(II) iodide (CrI2) contains Cr and I (2 elements).
Where does the data for CrI2 come from?
CrI2 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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