CsNiF3
CsNiF3 is a stable, wide-band-gap insulating compound composed of cesium, nickel, and fluorine.
About CsNiF3
CsNiF3 is a thermodynamically stable inorganic compound characterized by its insulating electronic nature. As a member of the fluoride family, it maintains a robust structural framework that has been documented across multiple crystallographic studies.
Its properties as a wide-band-gap material make it a subject of interest for researchers investigating specialized electronic and magnetic behaviors in crystalline solids. The compound remains a reliable reference point for structural stability within its class.
Key Properties
Cross-validated computational properties for CsNiF3, 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 CsNiF3. 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 CsNiF3, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 5.62 | 0.0000 | -5.091 | 4.78 |
| — | — | 1.27 | 0.0000 | -2.376 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -2.106 | — |
| — | — | 1.26 | 0.0019 | -2.375 | — |
| — | — | 1.01 | 0.0026 | -2.374 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0030 | -2.103 | — |
| R-3m (No. 166) | trigonal | 5.19 | 0.0074 | -5.083 | 4.89 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0286 | -5.062 | 5.21 |
| P63/mmc (No. 194) | hexagonal | 4.41 | 0.0948 | -4.996 | 3.19 |
| — | — | 0.52 | 0.0973 | -2.279 | — |
| — | — | 0.66 | 0.1108 | -2.266 | — |
| — | — | 0.91 | 0.1142 | -2.262 | — |
Applications
Where CsNiF3 is used.
Frequently Asked Questions
Common questions about CsNiF3, answered from cross-validated data.
What is CsNiF3?
CsNiF3 is a stable, wide-band-gap insulating compound composed of cesium, nickel, and fluorine.
What is CsNiF3 used for?
What is the band gap of CsNiF3?
Is CsNiF3 a metal, semiconductor, or insulator?
Is CsNiF3 thermodynamically stable?
What is the crystal structure of CsNiF3?
What is the density of CsNiF3?
How many polymorphs of CsNiF3 are known?
What elements does CsNiF3 contain?
Where does the data for CsNiF3 come from?
How It Compares
As a distinct fluoride compound, CsNiF3 serves as a foundational example of stable, insulating ternary fluorides, providing a baseline for understanding the structural and electronic trends observed in similar complex 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)
- 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)
- 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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