CrCl3
Chromium(III) chloride · Chromic chloride
Chromium(III) chloride is a stable, semiconducting inorganic compound primarily used as a precursor in chemical synthesis and industrial catalysis.
About Chromium(III) chloride
Chromium(III) chloride is a thermodynamically stable inorganic halide that exhibits semiconducting electronic properties. Its structural versatility is highlighted by the extensive number of reported configurations across major materials databases, making it a significant subject for solid-state research.
Due to its distinct electronic character and stability, this compound serves as a critical precursor in the synthesis of various organometallic chromium complexes. It is widely utilized in industrial catalysis and as a fundamental building block for specialized chemical manufacturing processes.
Key Properties
Cross-validated computational properties for Chromium(III) 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 CrCl3. 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 CrCl3, 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. |
|---|---|---|---|---|---|
| — | — | 1.55 | 0.0000 | -1.386 | — |
| C2/m (No. 12) | monoclinic | 1.49 | 0.0000 | -1.153 | — |
| R-3 (No. 148) | trigonal | 0.21 | 0.0000 | -5.394 | 2.83 |
| C2/m (No. 12) | monoclinic | 0.15 | 0.0005 | -5.393 | 2.81 |
| — | — | 1.62 | 0.0011 | -1.385 | — |
| — | — | 1.55 | 0.0012 | -1.385 | — |
| P-31m (No. 162) | trigonal | 1.49 | 0.0024 | -1.150 | — |
| — | — | 1.62 | 0.0045 | -1.381 | — |
| — | — | 1.52 | 0.0065 | -1.379 | — |
| P3212 (No. 153) | trigonal | 1.46 | 0.0068 | -5.387 | 2.61 |
| — | — | 1.61 | 0.0071 | -1.379 | — |
| — | — | 1.32 | 0.0307 | -1.355 | — |
Applications
Where Chromium(III) chloride is used.
Frequently Asked Questions
Common questions about Chromium(III) chloride, answered from cross-validated data.
What is CrCl3?
Chromium(III) chloride is a stable, semiconducting inorganic compound primarily used as a precursor in chemical synthesis and industrial catalysis.
What is CrCl3 used for?
What is the band gap of CrCl3?
Is CrCl3 a metal, semiconductor, or insulator?
Is CrCl3 thermodynamically stable?
What is the crystal structure of CrCl3?
What is the density of CrCl3?
How many polymorphs of CrCl3 are known?
What elements does CrCl3 contain?
Where does the data for CrCl3 come from?
How It Compares
As a prominent halide, Chromium(III) chloride serves as a foundational reference point for understanding the behavior of transition metal chlorides. Its status as a thermodynamically stable phase provides a benchmark for evaluating the structural and electronic trends within the broader family of chromium-based halides.
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)
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