NaVF3
NaVF3 is a stable, semiconducting inorganic compound composed of sodium, vanadium, and fluorine.
About NaVF3
NaVF3 is a ternary fluoride compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement of sodium, vanadium, and fluorine atoms.
This material is of significant interest in solid-state chemistry due to its structural versatility, evidenced by numerous reported crystalline configurations. Its stable nature makes it a compelling subject for researchers investigating new functional inorganic materials.
Key Properties
Cross-validated computational properties for NaVF3, 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 NaVF3. 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 NaVF3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.51 | 0.0000 | -6.224 | 3.62 |
| Pnma (No. 62) | orthorhombic | 0.94 | 0.0543 | -2.760 | — |
| — | — | 0.92 | 0.0837 | -2.813 | — |
| Pm-3m (No. 221) | cubic | 0.70 | 0.0913 | -6.133 | 3.00 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1502 | -2.664 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1527 | -2.662 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1652 | -2.649 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1652 | -2.649 | — |
| — | — | 0.00 | 0.1687 | -2.728 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.61 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.61 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.37 |
Applications
Where NaVF3 is used.
Frequently Asked Questions
Common questions about NaVF3, answered from cross-validated data.
What is NaVF3?
NaVF3 is a stable, semiconducting inorganic compound composed of sodium, vanadium, and fluorine.
What is NaVF3 used for?
What is the band gap of NaVF3?
Is NaVF3 a metal, semiconductor, or insulator?
Is NaVF3 thermodynamically stable?
What is the crystal structure of NaVF3?
What is the density of NaVF3?
How many polymorphs of NaVF3 are known?
What elements does NaVF3 contain?
Where does the data for NaVF3 come from?
How It Compares
As a distinct ternary fluoride, NaVF3 occupies a unique position in materials research, serving as a foundational example of stable vanadium-based halides that offer a platform for exploring electronic and magnetic phenomena in complex ionic lattices.
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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