SNF
SNF is a ternary sulfur-nitrogen-fluorine compound characterized as a wide-band-gap insulator that exists in a thermodynamically unstable state.
About SNF
SNF is a ternary inorganic compound composed of sulfur, nitrogen, and fluorine. As a wide-band-gap insulator, it exhibits distinct electronic characteristics that differentiate it from metallic or semiconducting materials within the broader chemical landscape. Its structural complexity is highlighted by its appearance in multiple databases across various configurations. Because it is positioned above the thermodynamic hull, SNF is generally considered an unstable phase, which poses significant challenges for synthesis and long-term characterization. This instability makes it a subject of interest for researchers studying metastable chemical systems and high-energy materials.
Key Properties
Cross-validated computational properties for SNF, 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 SNF. 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 SNF, 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. |
|---|---|---|---|---|---|
| — | — | 3.73 | 0.2651 | -0.576 | — |
| — | — | 3.38 | 0.2718 | -0.569 | — |
| R-3 (No. 148) | trigonal | 3.87 | 0.3490 | -0.330 | — |
| — | — | 0.00 | 0.3502 | -0.491 | — |
| R-3 (No. 148) | trigonal | 4.07 | 0.3576 | -5.270 | 2.05 |
| P-421c (No. 114) | tetragonal | 3.35 | 0.3619 | -0.317 | — |
| P-421c (No. 114) | tetragonal | 3.47 | 0.3766 | -5.251 | 2.06 |
| P4mm (No. 99) | tetragonal | 0.00 | 1.7166 | 1.038 | — |
| Pm (No. 6) | monoclinic | 0.00 | 3.3788 | 2.700 | — |
| P-421c (No. 114) | tetragonal | — | — | — | — |
| P2/m (No. 10) | monoclinic | — | — | — | 3.01 |
| P2 (No. 3) | monoclinic | — | — | — | 2.32 |
Frequently Asked Questions
Common questions about SNF, answered from cross-validated data.
What is SNF?
SNF is a ternary sulfur-nitrogen-fluorine compound characterized as a wide-band-gap insulator that exists in a thermodynamically unstable state.
What is the band gap of SNF?
Is SNF a metal, semiconductor, or insulator?
Is SNF thermodynamically stable?
What is the crystal structure of SNF?
How many polymorphs of SNF are known?
What elements does SNF contain?
Where does the data for SNF come from?
How It Compares
As a unique ternary compound with no direct structural siblings in this specific dataset, SNF occupies a specialized niche. Its status as a thermodynamically unstable insulator distinguishes it from more robust, ground-state materials, marking it as a candidate for advanced computational studies rather than traditional bulk manufacturing.
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)
- 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.
Analyze SNF in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →