SbOF
SbOF is a thermodynamically stable, wide-gap insulating inorganic compound containing antimony, oxygen, and fluorine.
About SbOF
SbOF is a distinct inorganic compound composed of antimony, oxygen, and fluorine. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration that maintains its integrity under standard conditions.
Characterized by its wide-gap insulating electronic profile, this material is of significant interest for researchers investigating dielectric or optical applications. Its presence across multiple structural databases underscores its importance as a well-defined subject within inorganic chemistry.
Key Properties
Cross-validated computational properties for SbOF, 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 SbOF. 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 SbOF, 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 | 3.33 | 0.0000 | -1.918 | — |
| Pbca (No. 61) | orthorhombic | 3.32 | 0.0000 | -5.864 | 5.26 |
| — | — | 3.09 | 0.0000 | -2.081 | — |
| Pnma (No. 62) | orthorhombic | 3.31 | 0.0004 | -5.864 | 5.25 |
| — | — | 3.22 | 0.0055 | -2.075 | — |
| P21/c (No. 14) | monoclinic | 3.51 | 0.0221 | -5.842 | 4.54 |
| P21/c (No. 14) | monoclinic | 3.05 | 0.0348 | -1.883 | — |
| Pnma (No. 62) | orthorhombic | 2.94 | 0.0369 | -1.881 | — |
| Pnma (No. 62) | orthorhombic | 3.26 | 0.0391 | -1.879 | — |
| Pna21 (No. 33) | orthorhombic | 3.60 | 0.0562 | -1.861 | — |
| P21/c (No. 14) | monoclinic | 2.95 | 0.0571 | -5.807 | 5.14 |
| P-421c (No. 114) | tetragonal | 3.44 | 0.0638 | -1.854 | — |
Applications
Where SbOF is used.
Frequently Asked Questions
Common questions about SbOF, answered from cross-validated data.
What is SbOF?
SbOF is a thermodynamically stable, wide-gap insulating inorganic compound containing antimony, oxygen, and fluorine.
What is SbOF used for?
What is the band gap of SbOF?
Is SbOF a metal, semiconductor, or insulator?
Is SbOF thermodynamically stable?
What is the crystal structure of SbOF?
How many polymorphs of SbOF are known?
What elements does SbOF contain?
Where does the data for SbOF come from?
How It Compares
As a unique inorganic compound, SbOF occupies a specialized niche in materials science, serving as a foundational example of antimony-based oxyfluoride chemistry. While it does not share its immediate class with other specific compounds in this context, its thermodynamic stability makes it a reliable reference point for future studies into similar halide-oxide 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)
- 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)
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