FeCl3
Iron(III) chloride · Ferric chloride
Iron(III) chloride is a stable, semiconducting iron-based compound frequently used as a chemical reagent and industrial flocculant.
About Iron(III) chloride
Iron(III) chloride is a thermodynamically stable compound that exists as a semiconducting material. Its robust structural profile is evidenced by its extensive representation across multiple research databases, marking it as a well-characterized inorganic substance in materials science. The compound plays a vital role in chemical synthesis and industrial processing due to its unique electronic properties and reactivity. Its stability makes it a reliable reagent in various chemical pathways, serving as a cornerstone for several manufacturing and purification techniques.
Key Properties
Cross-validated computational properties for Iron(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 FeCl3. 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 FeCl3, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.81 | 0.0000 | -4.670 | 2.27 |
| — | — | 0.65 | 0.0000 | -0.988 | — |
| C2/m (No. 12) | monoclinic | 0.26 | 0.0000 | -0.694 | — |
| — | — | 0.75 | 0.0012 | -0.986 | — |
| P312 (No. 149) | trigonal | 0.43 | 0.0015 | -4.669 | 2.80 |
| P-3 (No. 147) | trigonal | 0.04 | 0.0023 | -4.668 | 2.64 |
| — | — | 0.65 | 0.0038 | -0.984 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0083 | -0.685 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0083 | -0.685 | — |
| Cm (No. 8) | monoclinic | 0.47 | 0.0095 | -0.684 | — |
| — | — | 0.55 | 0.0138 | -0.974 | — |
| — | — | 0.58 | 0.0203 | -0.967 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting FeCl3.
Applications
Where Iron(III) chloride is used.
Patent Landscape
2 patents reference FeCl3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 5064632 | Process for partial oxidation of FeCl.sub.2 to FeCl.sub.3 | — | — |
| 4540551 | Two stage chlorination of titaniferous ore with FeCl.sub.3 reclamation | — | — |
Frequently Asked Questions
Common questions about Iron(III) chloride, answered from cross-validated data.
What is FeCl3?
Iron(III) chloride is a stable, semiconducting iron-based compound frequently used as a chemical reagent and industrial flocculant.
What is FeCl3 used for?
What is the band gap of FeCl3?
Is FeCl3 a metal, semiconductor, or insulator?
Is FeCl3 thermodynamically stable?
What is the crystal structure of FeCl3?
How many polymorphs of FeCl3 are known?
How is FeCl3 synthesized?
What elements does FeCl3 contain?
Where does the data for FeCl3 come from?
How It Compares
As a prominent inorganic halide, this compound serves as a fundamental reference point for understanding the behavior of iron-based semiconductors. Its position on the convex hull ensures it remains a primary subject for studies involving metal-halide interactions and electronic material development.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
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