NaF
Sodium fluoride · Villiaumite
Sodium fluoride is a stable, insulating salt widely recognized for its role as a fundamental alkali halide in chemical research and industrial applications.
About Sodium fluoride
Sodium fluoride is a simple inorganic salt composed of sodium and fluorine. It is characterized as a wide-gap insulator that exhibits exceptional thermodynamic stability, consistently appearing on the convex hull of its constituent elements.
Due to its robust chemical nature and structural simplicity, this compound is a highly studied material with extensive documentation across numerous crystallographic databases. Its stability and electronic properties make it a foundational reference point in the study of alkali halides.
Key Properties
Cross-validated computational properties for Sodium fluoride, 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 NaF. 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 NaF, 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. |
|---|---|---|---|---|---|
| — | — | 6.85 | 0.0000 | -2.974 | — |
| I4/mmm (No. 139) | tetragonal | 6.42 | 0.0000 | -2.937 | — |
| Fm-3m (No. 225) | cubic | 6.10 | 0.0000 | -4.556 | 2.92 |
| — | — | 6.92 | 0.0035 | -2.971 | — |
| Fm-3m (No. 225) | cubic | 6.39 | 0.0038 | -2.934 | — |
| — | — | 6.75 | 0.0048 | -2.969 | — |
| — | — | 6.95 | 0.0049 | -2.969 | — |
| — | — | 6.95 | 0.0049 | -2.969 | — |
| Fm-3m (No. 225) | cubic | 6.58 | 0.0214 | -2.916 | — |
| — | — | 6.06 | 0.0406 | -2.933 | — |
| — | — | 6.17 | 0.0577 | -2.916 | — |
| — | — | 6.86 | 0.0633 | -2.911 | — |
Applications
Where Sodium fluoride is used.
Frequently Asked Questions
Common questions about Sodium fluoride, answered from cross-validated data.
What is NaF?
Sodium fluoride is a stable, insulating salt widely recognized for its role as a fundamental alkali halide in chemical research and industrial applications.
What is NaF used for?
What is the band gap of NaF?
Is NaF a metal, semiconductor, or insulator?
Is NaF thermodynamically stable?
What is the crystal structure of NaF?
What is the density of NaF?
How many polymorphs of NaF are known?
What elements does NaF contain?
Where does the data for NaF come from?
How It Compares
As a fundamental alkali halide, sodium fluoride serves as a primary archetype for understanding ionic bonding and lattice structures in inorganic chemistry. It represents a highly stable, insulating benchmark against which more complex or less stable halide systems are evaluated.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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