NiF3
NiF3 is a thermodynamically stable semiconducting nickel fluoride compound known for its significant structural diversity.
About NiF3
NiF3 is a semiconducting nickel fluoride compound that occupies a distinct position on the thermodynamic convex hull. Its stability and electronic character make it a subject of significant interest for researchers investigating high-oxidation state metal fluorides. The material is characterized by a high degree of structural diversity, as evidenced by the numerous reported configurations found across major materials databases. This extensive structural data suggests a complex landscape for potential applications in specialized chemical and electronic systems. As a stable inorganic fluoride, it serves as a foundational material for exploring the interplay between transition metal oxidation states and fluorine coordination. Its semiconducting nature provides a basis for further study into how these electronic properties can be leveraged in future material design.
Key Properties
Cross-validated computational properties for NiF3, 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 NiF3. 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 NiF3, 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-3 (No. 148) | trigonal | 0.95 | 0.0000 | -4.718 | 4.54 |
| R-3 (No. 148) | trigonal | 0.33 | 0.0000 | -1.685 | — |
| — | — | 0.00 | 0.0000 | -1.833 | — |
| R-3 (No. 148) | trigonal | 0.33 | 0.0006 | -1.684 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0071 | -4.711 | 4.54 |
| — | — | 0.00 | 0.0128 | -1.820 | — |
| — | — | 0.00 | 0.0177 | -1.815 | — |
| — | — | 0.33 | 0.0213 | -1.812 | — |
| — | — | 0.30 | 0.0692 | -1.764 | — |
| — | — | 0.30 | 0.0708 | -1.762 | — |
| — | — | 0.00 | 0.0794 | -1.754 | — |
| P-1 (No. 2) | triclinic | 1.76 | 0.0829 | -4.635 | 3.13 |
Applications
Where NiF3 is used.
Frequently Asked Questions
Common questions about NiF3, answered from cross-validated data.
What is NiF3?
NiF3 is a thermodynamically stable semiconducting nickel fluoride compound known for its significant structural diversity.
What is NiF3 used for?
What is the band gap of NiF3?
Is NiF3 a metal, semiconductor, or insulator?
Is NiF3 thermodynamically stable?
What is the crystal structure of NiF3?
What is the density of NiF3?
How many polymorphs of NiF3 are known?
What elements does NiF3 contain?
Where does the data for NiF3 come from?
How It Compares
As a thermodynamically stable fluoride, NiF3 represents a key reference point for high-oxidation state nickel systems. While it exists as an individual entry in this context, it functions as a critical benchmark for understanding the stability limits of nickel-fluorine bonding environments compared to more conventional, lower-oxidation state fluoride counterparts.
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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