Ba2ZnF6
Ba2ZnF6 is a metastable, wide-gap insulating fluoride compound used primarily in fundamental materials science research.
About Ba2ZnF6
Ba2ZnF6 is a complex fluoride compound characterized by its wide-gap insulating electronic nature. As a metastable material, it represents a unique structural configuration within the barium-zinc-fluorine system, offering researchers a distinct atomic arrangement that deviates from more common ground-state phases.
Its significance lies in its role as a subject for structural study, with multiple reported configurations documented across various databases. This material is primarily of interest in fundamental solid-state chemistry and materials exploration, where understanding the stability and electronic properties of metastable fluorides is essential for developing future functional materials.
Key Properties
Cross-validated computational properties for Ba2ZnF6, 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 Ba2ZnF6. 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 Ba2ZnF6, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 5.04 | 0.0000 | -3.537 | — |
| I4/mmm (No. 139) | tetragonal | 4.74 | 0.0267 | -5.465 | 5.23 |
| — | — | 5.19 | 0.0279 | -3.588 | — |
| — | — | 5.28 | 0.0436 | -3.572 | — |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.23 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.51 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.57 |
Applications
Where Ba2ZnF6 is used.
Frequently Asked Questions
Common questions about Ba2ZnF6, answered from cross-validated data.
What is Ba2ZnF6?
Ba2ZnF6 is a metastable, wide-gap insulating fluoride compound used primarily in fundamental materials science research.
What is Ba2ZnF6 used for?
What is the band gap of Ba2ZnF6?
Is Ba2ZnF6 a metal, semiconductor, or insulator?
Is Ba2ZnF6 thermodynamically stable?
What is the crystal structure of Ba2ZnF6?
How many polymorphs of Ba2ZnF6 are known?
What elements does Ba2ZnF6 contain?
Where does the data for Ba2ZnF6 come from?
How It Compares
As a metastable fluoride, Ba2ZnF6 serves as an intriguing case study in structural diversity. Without close structural siblings in its immediate class, it stands as a specialized example of how barium and zinc can coordinate with fluorine to form insulating frameworks that exist outside of typical thermodynamic ground states.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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