Na3NiF6
Na3NiF6 is a thermodynamically stable, semiconducting fluoride compound containing sodium and nickel.
About Na3NiF6
Na3NiF6 is a complex fluoride compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of sodium, nickel, and fluorine atoms.
This material is notable for its structural diversity, supported by multiple reported experimental and computational entries. Its stability makes it an intriguing subject for investigating transition metal fluoride chemistry and potential electronic applications.
Key Properties
Cross-validated computational properties for Na3NiF6, 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 Na3NiF6. 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 Na3NiF6, 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. |
|---|---|---|---|---|---|
| — | — | 0.81 | 0.0000 | -2.579 | — |
| P21/c (No. 14) | monoclinic | 0.64 | 0.0000 | -4.722 | 3.43 |
| P21/c (No. 14) | monoclinic | 0.02 | 0.0000 | -2.486 | — |
| — | — | 0.92 | 0.0646 | -2.514 | — |
| — | — | 0.00 | 0.0854 | -2.493 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0967 | -4.625 | 3.21 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.31 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.16 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.14 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.36 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.02 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.16 |
Applications
Where Na3NiF6 is used.
Frequently Asked Questions
Common questions about Na3NiF6, answered from cross-validated data.
What is Na3NiF6?
Na3NiF6 is a thermodynamically stable, semiconducting fluoride compound containing sodium and nickel.
What is Na3NiF6 used for?
What is the band gap of Na3NiF6?
Is Na3NiF6 a metal, semiconductor, or insulator?
Is Na3NiF6 thermodynamically stable?
What is the crystal structure of Na3NiF6?
What is the density of Na3NiF6?
How many polymorphs of Na3NiF6 are known?
What elements does Na3NiF6 contain?
Where does the data for Na3NiF6 come from?
How It Compares
As a standalone entry in this context, Na3NiF6 serves as a key reference point for understanding the stability and electronic properties of ternary sodium-nickel fluorides. Its position on the convex hull highlights it as a favorable structural configuration compared to metastable alternatives in the fluoride family.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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