CrCl2
Chromium(II) chloride · Chromous chloride
Chromium(II) chloride is a metastable, semiconducting metal halide frequently utilized as a specialized reducing agent in chemical synthesis.
About Chromium(II) chloride
Chromium(II) chloride is a metal halide that functions as a semiconducting material. Its chemical behavior is defined by the oxidation state of the chromium center, which influences its reactivity and structural coordination in various environments. As a metastable compound, it serves as a critical reagent in organic synthesis and inorganic research. Its ability to participate in specific reduction reactions makes it a valuable tool for chemists working on complex molecular transformations.
Key Properties
Cross-validated computational properties for Chromium(II) chloride, 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 CrCl2. 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 CrCl2, 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. |
|---|---|---|---|---|---|
| — | — | 0.65 | 0.0502 | -1.182 | — |
| — | — | 0.84 | 0.0513 | -1.181 | — |
| — | — | 0.00 | 0.0639 | -1.168 | — |
| Pnnm (No. 58) | orthorhombic | 0.71 | 0.0702 | -5.797 | 2.74 |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0731 | -0.952 | — |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0732 | -0.952 | — |
| — | — | 1.07 | 0.1001 | -1.132 | — |
| — | — | 0.00 | 0.1047 | -1.127 | — |
| — | — | 0.00 | 0.1136 | -1.118 | — |
| — | — | 0.00 | 0.1635 | -1.069 | — |
| — | — | 0.00 | 0.2082 | -1.024 | — |
| — | — | 0.00 | 0.2268 | -1.005 | — |
Applications
Where Chromium(II) chloride is used.
Frequently Asked Questions
Common questions about Chromium(II) chloride, answered from cross-validated data.
What is CrCl2?
Chromium(II) chloride is a metastable, semiconducting metal halide frequently utilized as a specialized reducing agent in chemical synthesis.
What is CrCl2 used for?
What is the band gap of CrCl2?
Is CrCl2 a metal, semiconductor, or insulator?
Is CrCl2 thermodynamically stable?
What is the crystal structure of CrCl2?
What is the density of CrCl2?
How many polymorphs of CrCl2 are known?
What elements does CrCl2 contain?
Where does the data for CrCl2 come from?
How It Compares
As a member of the transition metal halide family, this compound is notable for its distinct electronic character and its utility as a powerful reducing agent, occupying a specialized niche in synthetic inorganic chemistry compared to more inert or stable halide counterparts.
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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