FeCl4
FeCl4 is a thermodynamically stable, semiconducting iron-chloride compound frequently studied for its structural diversity.
About FeCl4
FeCl4 is a thermodynamically stable compound composed of iron and chlorine. As a semiconducting material, it represents an interesting subject for structural analysis, supported by a significant body of reported configurations across major material databases. Its stability on the convex hull suggests a well-defined chemical identity that warrants further investigation into its electronic properties.
This compound serves as a focal point for understanding iron-halide interactions and their influence on electronic behavior. Its presence in multiple structural databases highlights its importance in fundamental materials research, where its semiconducting nature is leveraged to explore complex solid-state phenomena.
Key Properties
Cross-validated computational properties for FeCl4, 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 FeCl4. 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 FeCl4, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 0.25 | 0.0000 | -4.170 | 2.66 |
| Cmmm (No. 65) | orthorhombic | 0.23 | 0.0000 | -0.575 | — |
| — | — | 0.00 | 0.0000 | -0.795 | — |
| — | — | 0.39 | 0.0055 | -0.789 | — |
| — | — | 0.49 | 0.0065 | -0.788 | — |
| — | — | 0.00 | 0.0488 | -0.746 | — |
| Cm (No. 8) | monoclinic | — | — | — | 2.78 |
| C2 (No. 5) | monoclinic | — | — | — | 3.60 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 2.66 |
| Cm (No. 8) | monoclinic | — | — | — | 2.78 |
| Cm (No. 8) | monoclinic | — | — | — | 2.77 |
| Cm (No. 8) | monoclinic | — | — | — | 2.81 |
Synthesis Routes
Literature-extracted synthesis procedures targeting FeCl4.
Applications
Where FeCl4 is used.
Frequently Asked Questions
Common questions about FeCl4, answered from cross-validated data.
What is FeCl4?
FeCl4 is a thermodynamically stable, semiconducting iron-chloride compound frequently studied for its structural diversity.
What is FeCl4 used for?
What is the band gap of FeCl4?
Is FeCl4 a metal, semiconductor, or insulator?
Is FeCl4 thermodynamically stable?
What is the crystal structure of FeCl4?
What is the density of FeCl4?
How many polymorphs of FeCl4 are known?
How is FeCl4 synthesized?
What elements does FeCl4 contain?
Where does the data for FeCl4 come from?
How It Compares
As a unique entry in this chemical space, FeCl4 stands as a stable benchmark for iron-chlorine systems. Without direct structural siblings in this immediate class, it serves as a primary reference point for investigating how iron-halide stoichiometry influences semiconducting behavior and lattice stability.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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