ZrFeF6
ZrFeF6 is a thermodynamically stable, insulating fluoride compound composed of zirconium, iron, and fluorine.
About ZrFeF6
ZrFeF6 is a complex fluoride material characterized by its insulating electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement of zirconium, iron, and fluorine atoms that maintains its integrity under standard conditions.
The material is notable for its structural diversity, with multiple reported configurations across various databases. This flexibility in atomic arrangement makes it a subject of interest for researchers investigating the fundamental properties of transition metal fluorides and their potential integration into specialized electronic or optical systems.
Key Properties
Cross-validated computational properties for ZrFeF6, 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 ZrFeF6. 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 ZrFeF6, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 2.14 | 0.0000 | -7.061 | 3.44 |
| R-3 (No. 148) | trigonal | 0.00 | 0.0000 | -3.169 | — |
| — | — | 0.00 | 0.0000 | -3.321 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0000 | -3.169 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0131 | -3.156 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0138 | -3.155 | — |
| — | — | 0.00 | 0.0443 | -3.276 | — |
| — | — | 0.46 | 0.0588 | -3.262 | — |
| Fm-3m (No. 225) | cubic | 4.58 | 0.1737 | -6.887 | 3.13 |
| R-3m (No. 166) | trigonal | — | — | — | 3.38 |
| R-3 (No. 148) | trigonal | — | — | — | 3.40 |
| R-3 (No. 148) | trigonal | — | — | — | 3.28 |
Frequently Asked Questions
Common questions about ZrFeF6, answered from cross-validated data.
What is ZrFeF6?
ZrFeF6 is a thermodynamically stable, insulating fluoride compound composed of zirconium, iron, and fluorine.
What is the band gap of ZrFeF6?
Is ZrFeF6 a metal, semiconductor, or insulator?
Is ZrFeF6 thermodynamically stable?
What is the crystal structure of ZrFeF6?
What is the density of ZrFeF6?
How many polymorphs of ZrFeF6 are known?
What elements does ZrFeF6 contain?
Where does the data for ZrFeF6 come from?
How It Compares
As a thermodynamically stable fluoride, ZrFeF6 serves as a significant reference point within the broader landscape of complex metal fluorides, representing a stable endpoint for chemical synthesis in this compositional space.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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