NaNiF3
NaNiF3 is a stable, wide-band-gap insulating fluoride compound used in fundamental materials research.
About NaNiF3
NaNiF3 is a fluorinated inorganic compound that exists as a thermodynamically stable phase on the convex hull. Its electronic character is defined by a wide band gap, classifying it as an insulator that is structurally robust and well-documented across multiple material databases.
This material is of significant interest in solid-state chemistry due to its stable crystalline configuration. Its insulating nature and chemical composition make it a subject of study for researchers investigating the fundamental properties of transition metal fluorides.
Key Properties
Cross-validated computational properties for NaNiF3, 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 NaNiF3. 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 NaNiF3, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 1.10 | 0.0000 | -2.273 | — |
| — | — | 0.96 | 0.0000 | -2.379 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -5.166 | 4.14 |
| Cmcm (No. 63) | orthorhombic | 5.12 | 0.0055 | -5.160 | 4.24 |
| — | — | 0.97 | 0.0089 | -2.370 | — |
| — | — | 0.96 | 0.0119 | -2.367 | — |
| Pnma (No. 62) | orthorhombic | 0.77 | 0.0169 | -2.256 | — |
| — | — | 0.42 | 0.0732 | -2.306 | — |
| — | — | 0.33 | 0.0790 | -2.300 | — |
| Pm-3m (No. 221) | cubic | 0.21 | 0.0898 | -2.183 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.03 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.17 |
Applications
Where NaNiF3 is used.
Frequently Asked Questions
Common questions about NaNiF3, answered from cross-validated data.
What is NaNiF3?
NaNiF3 is a stable, wide-band-gap insulating fluoride compound used in fundamental materials research.
What is NaNiF3 used for?
What is the band gap of NaNiF3?
Is NaNiF3 a metal, semiconductor, or insulator?
Is NaNiF3 thermodynamically stable?
What is the crystal structure of NaNiF3?
What is the density of NaNiF3?
How many polymorphs of NaNiF3 are known?
What elements does NaNiF3 contain?
Where does the data for NaNiF3 come from?
How It Compares
As a distinct member of the fluoride material class, NaNiF3 serves as a foundational example of stable, insulating ternary compounds. It occupies a unique position in structural databases, providing a benchmark for understanding the stability and electronic behavior of similar metal-fluoride systems.
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)
- 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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