FeF6
FeF6 is a thermodynamically stable semiconducting binary fluoride compound.
About FeF6
FeF6 is a binary fluoride compound that exhibits semiconducting electronic properties. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of iron and fluorine atoms that maintains structural integrity under standard conditions.
This material is of significant interest for fundamental studies in inorganic chemistry and solid-state physics. Its existence across multiple reported structures highlights its structural versatility and potential for exploration in various high-performance material applications.
Key Properties
Cross-validated computational properties for FeF6, aggregated across 2 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.
Reported Structures
Lowest-energy structures reported for FeF6, 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/c (No. 15) | monoclinic | 0.53 | 0.0000 | -4.447 | 2.79 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.79 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.25 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.01 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.80 |
| P1 (No. 1) | Triclinic | — | — | — | 4.55 |
| P1 (No. 1) | Triclinic | — | — | — | 3.87 |
| P1 (No. 1) | Triclinic | — | — | — | 3.81 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 3.91 |
| Fm-3m (No. 225) | Cubic | — | — | — | 3.39 |
| Fm-3m (No. 225) | Cubic | — | — | — | 3.20 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.23 |
Applications
Where FeF6 is used.
Frequently Asked Questions
Common questions about FeF6, answered from cross-validated data.
What is FeF6?
FeF6 is a thermodynamically stable semiconducting binary fluoride compound.
What is FeF6 used for?
What is the band gap of FeF6?
Is FeF6 a metal, semiconductor, or insulator?
Is FeF6 thermodynamically stable?
What is the crystal structure of FeF6?
What is the density of FeF6?
How many polymorphs of FeF6 are known?
What elements does FeF6 contain?
Where does the data for FeF6 come from?
How It Compares
As a distinct binary fluoride, FeF6 serves as a foundational reference point for understanding iron-fluorine bonding environments. It occupies a unique position in the landscape of transition metal halides, providing a stable baseline for researchers investigating the electronic and structural evolution of similar metal-fluoride systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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