SbOF3
SbOF3 is a semiconducting oxyfluoride compound that is theoretically stable and likely synthesizable for advanced materials research.
About SbOF3
SbOF3 is an inorganic oxyfluoride characterized by its semiconducting electronic nature. Its composition, involving antimony, oxygen, and fluorine, places it in a unique structural category of interest for specialized chemical applications. The compound is considered to be near-hull, suggesting it is a stable phase that is likely synthesizable under appropriate laboratory conditions.
With a notable number of reported structures across major databases, SbOF3 represents a significant subject for structural analysis and materials characterization. Its potential for synthesis makes it a compelling candidate for further exploration in the development of functional inorganic materials.
Key Properties
Cross-validated computational properties for SbOF3, aggregated across 2 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 SbOF3. 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 SbOF3, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.54 | 0.0000 | -1.969 | — |
| P-1 (No. 2) | triclinic | 2.52 | 0.0090 | -5.297 | 3.54 |
| Immm (No. 71) | orthorhombic | 1.47 | 0.0161 | -1.953 | — |
| P42/mnm (No. 136) | tetragonal | 1.81 | 0.0265 | -1.943 | — |
| P-421m (No. 113) | tetragonal | 1.92 | 0.0397 | -5.266 | 3.95 |
| Immm (No. 71) | orthorhombic | 1.45 | 0.0468 | -5.259 | 4.55 |
| P21/c (No. 14) | monoclinic | 2.57 | 0.0835 | -5.222 | 3.53 |
| P-1 (No. 2) | triclinic | — | — | — | 3.65 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.62 |
| P-1 (No. 2) | triclinic | — | — | — | 3.82 |
| P-421m (No. 113) | tetragonal | — | — | — | 3.95 |
| P-421m (No. 113) | tetragonal | — | — | — | 4.08 |
Applications
Where SbOF3 is used.
Frequently Asked Questions
Common questions about SbOF3, answered from cross-validated data.
What is SbOF3?
SbOF3 is a semiconducting oxyfluoride compound that is theoretically stable and likely synthesizable for advanced materials research.
What is SbOF3 used for?
What is the band gap of SbOF3?
Is SbOF3 a metal, semiconductor, or insulator?
Is SbOF3 thermodynamically stable?
What is the crystal structure of SbOF3?
How many polymorphs of SbOF3 are known?
What elements does SbOF3 contain?
Where does the data for SbOF3 come from?
How It Compares
As a unique oxyfluoride, SbOF3 occupies a specialized niche within inorganic chemistry. While many related antimony-based compounds are well-documented, this specific stoichiometry offers a distinct electronic profile that differentiates it from more common binary oxides or fluorides, providing a valuable case study for researchers investigating complex anion systems.
Data sources & attribution
- 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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