Sb3O4F
Sb3O4F is a semiconducting oxyfluoride compound that is theoretically stable and likely synthesizable for research purposes.
About Sb3O4F
Sb3O4F is an inorganic oxyfluoride characterized by its semiconducting electronic nature. Its composition, involving antimony, oxygen, and fluorine, suggests a complex structural arrangement that is of significant interest for fundamental materials science studies.
As a near-hull compound, it is considered likely to be synthesizable under appropriate experimental conditions. The existence of multiple reported structures across databases underscores its status as a material with diverse structural possibilities, making it a compelling subject for researchers investigating novel semiconducting phases.
Key Properties
Cross-validated computational properties for Sb3O4F, 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 Sb3O4F. 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 Sb3O4F, 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. |
|---|---|---|---|---|---|
| P2/c (No. 13) | monoclinic | 2.62 | 0.0066 | -1.617 | — |
| — | — | 2.61 | 0.0157 | -1.752 | — |
| P2/c (No. 13) | monoclinic | 2.75 | 0.0220 | -6.160 | 5.17 |
| C2/c (No. 15) | monoclinic | 2.52 | 0.0317 | -1.592 | — |
| C2/c (No. 15) | monoclinic | 2.45 | 0.0584 | -6.123 | 5.54 |
| Cc (No. 9) | monoclinic | 2.39 | 0.0619 | -6.120 | 5.54 |
| P2/c (No. 13) | monoclinic | — | — | — | 5.33 |
| C2/c (No. 15) | monoclinic | — | — | — | 5.54 |
| C2/c (No. 15) | monoclinic | — | — | — | 5.95 |
| P2/c (No. 13) | monoclinic | — | — | — | 5.57 |
| C2/c (No. 15) | monoclinic | — | — | — | 5.70 |
| P2/c (No. 13) | monoclinic | — | — | — | 5.17 |
Applications
Where Sb3O4F is used.
Frequently Asked Questions
Common questions about Sb3O4F, answered from cross-validated data.
What is Sb3O4F?
Sb3O4F is a semiconducting oxyfluoride compound that is theoretically stable and likely synthesizable for research purposes.
What is Sb3O4F used for?
What is the band gap of Sb3O4F?
Is Sb3O4F a metal, semiconductor, or insulator?
Is Sb3O4F thermodynamically stable?
What is the crystal structure of Sb3O4F?
How many polymorphs of Sb3O4F are known?
What elements does Sb3O4F contain?
Where does the data for Sb3O4F come from?
How It Compares
As a distinct oxyfluoride, Sb3O4F occupies a specialized niche in materials science. While it currently stands as a unique entry without direct structural siblings in this specific dataset, its ability to maintain stability while incorporating both oxygen and fluorine anions highlights its importance in the broader study of mixed-anion semiconductors.
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)
- 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)
- 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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