BaNiF6
BaNiF6 is a stable, semiconducting inorganic fluoride compound containing barium and nickel.
About BaNiF6
BaNiF6 is a complex fluoride compound characterized by its semiconducting electronic behavior. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration that has garnered interest across multiple crystallographic databases.
Its unique composition of barium, nickel, and fluorine positions it as a specialized material for research into inorganic fluoride frameworks. The stability of this compound makes it a compelling subject for studies investigating the interplay between transition metal centers and halide coordination environments.
Key Properties
Cross-validated computational properties for BaNiF6, 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 BaNiF6. 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 BaNiF6, 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-3m (No. 166) | trigonal | 1.83 | 0.0000 | -5.041 | 4.78 |
| R-3m (No. 166) | trigonal | 1.28 | 0.0000 | -2.600 | — |
| — | — | 1.27 | 0.0000 | -2.698 | — |
| — | — | 1.57 | 0.0074 | -2.691 | — |
| — | — | 0.00 | 0.3339 | -2.364 | — |
| R-3m (No. 166) | trigonal | — | — | — | 4.78 |
| R-3m (No. 166) | trigonal | — | — | — | 4.68 |
| R-3m (No. 166) | trigonal | — | — | — | 4.54 |
Frequently Asked Questions
Common questions about BaNiF6, answered from cross-validated data.
What is BaNiF6?
BaNiF6 is a stable, semiconducting inorganic fluoride compound containing barium and nickel.
What is the band gap of BaNiF6?
Is BaNiF6 a metal, semiconductor, or insulator?
Is BaNiF6 thermodynamically stable?
What is the crystal structure of BaNiF6?
What is the density of BaNiF6?
How many polymorphs of BaNiF6 are known?
What elements does BaNiF6 contain?
Where does the data for BaNiF6 come from?
How It Compares
As a distinct member of the fluoride-based inorganic material landscape, BaNiF6 stands out for its structural stability and well-defined semiconducting nature. While many complex fluorides are prone to instability, this compound maintains a favorable energetic position, serving as a reliable reference point for future exploration of nickel-containing halide systems.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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