Ba2NiF6
Ba2NiF6 is a semiconducting ternary fluoride compound that exhibits structural diversity despite its metastable thermodynamic nature.
About Ba2NiF6
Ba2NiF6 is a complex fluoride material featuring barium and nickel as primary metallic constituents. As a semiconducting compound, it represents an interesting case study in transition metal fluoride chemistry, characterized by a specific coordination environment that influences its electronic behavior.
While the compound exhibits a variety of reported structural configurations across different datasets, it is noted for being thermodynamically metastable. This positioning above the hull suggests that its synthesis and long-term stability are sensitive to processing conditions, making it a subject of interest for fundamental materials research.
Key Properties
Cross-validated computational properties for Ba2NiF6, 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 Ba2NiF6. 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 Ba2NiF6, 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 | 0.41 | 0.0104 | -3.311 | — |
| I4/mmm (No. 139) | tetragonal | 0.40 | 0.0104 | -3.311 | — |
| — | — | 0.79 | 0.0281 | -3.374 | — |
| — | — | 0.00 | 0.0415 | -3.361 | — |
| — | — | 1.88 | 0.0613 | -3.341 | — |
| — | — | 0.76 | 0.0691 | -3.333 | — |
| I4/mmm (No. 139) | tetragonal | 0.72 | 0.1165 | -5.871 | 5.27 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.27 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.57 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.52 |
Applications
Where Ba2NiF6 is used.
Frequently Asked Questions
Common questions about Ba2NiF6, answered from cross-validated data.
What is Ba2NiF6?
Ba2NiF6 is a semiconducting ternary fluoride compound that exhibits structural diversity despite its metastable thermodynamic nature.
What is Ba2NiF6 used for?
What is the band gap of Ba2NiF6?
Is Ba2NiF6 a metal, semiconductor, or insulator?
Is Ba2NiF6 thermodynamically stable?
What is the crystal structure of Ba2NiF6?
How many polymorphs of Ba2NiF6 are known?
What elements does Ba2NiF6 contain?
Where does the data for Ba2NiF6 come from?
How It Compares
As a unique fluoride phase, Ba2NiF6 occupies a distinct niche in inorganic chemistry where the interplay between barium and nickel ions dictates its semiconducting nature. Unlike more common, highly stable binary fluorides, this compound serves as an example of the structural complexity possible in ternary systems, providing a reference point for understanding the limits of phase stability in complex metal-fluoride lattices.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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