Na3FeF6
cryolite-type sodium iron fluoride
Na3FeF6 is a stable, insulating sodium iron fluoride compound used in fundamental materials research.
About cryolite-type sodium iron fluoride
Na3FeF6 is a thermodynamically stable inorganic compound that exists as a wide-gap insulator. Its structural integrity on the convex hull makes it a significant subject for researchers investigating fluoride-based materials and their fundamental electronic properties. The compound has been characterized across multiple structural databases, reflecting its well-defined nature in solid-state chemistry. It serves as a model system for understanding the coordination environments of iron within complex fluoride lattices, which is essential for predicting the behavior of similar ionic materials under varying conditions. Its insulating character and stability suggest potential utility in specialized electrochemical or optical applications where stable, non-conductive fluoride frameworks are required.
Key Properties
Cross-validated computational properties for cryolite-type sodium iron fluoride, 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 Na3FeF6. 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 Na3FeF6, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.14 | 0.0000 | -5.290 | 3.26 |
| — | — | 1.73 | 0.0000 | -2.828 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0294 | -2.633 | — |
| — | — | 1.58 | 0.0836 | -2.745 | — |
| — | — | 1.60 | 0.1209 | -2.708 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 3.17 |
| P21 (No. 4) | monoclinic | — | — | — | 3.15 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.03 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.18 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Na3FeF6.
Applications
Where cryolite-type sodium iron fluoride is used.
Frequently Asked Questions
Common questions about cryolite-type sodium iron fluoride, answered from cross-validated data.
What is Na3FeF6?
Na3FeF6 is a stable, insulating sodium iron fluoride compound used in fundamental materials research.
What is Na3FeF6 used for?
What is the band gap of Na3FeF6?
Is Na3FeF6 a metal, semiconductor, or insulator?
Is Na3FeF6 thermodynamically stable?
What is the crystal structure of Na3FeF6?
What is the density of Na3FeF6?
How many polymorphs of Na3FeF6 are known?
How is Na3FeF6 synthesized?
What elements does Na3FeF6 contain?
Where does the data for Na3FeF6 come from?
How It Compares
As a distinct fluoride compound, Na3FeF6 represents a stable structural archetype within its chemical family. Unlike more reactive or metastable fluoride phases, its position on the convex hull indicates a robust thermodynamic state that facilitates detailed structural analysis and consistent experimental reproducibility.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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