ScOF
ScOF is a thermodynamically stable, insulating oxyfluoride compound known for its diverse structural configurations.
About ScOF
ScOF is a thermodynamically stable oxyfluoride compound that exists on the convex hull, indicating significant structural robustness. As a wide-gap insulator, it possesses electronic properties characteristic of highly stable dielectric materials.
Its structural versatility is evidenced by a substantial number of reported configurations across various databases. This diversity makes it a compelling subject for researchers investigating the fundamental behavior of scandium-based inorganic systems.
Key Properties
Cross-validated computational properties for ScOF, 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 ScOF. 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 ScOF, 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. |
|---|---|---|---|---|---|
| — | — | 4.74 | 0.0000 | -4.025 | — |
| P21/c (No. 14) | monoclinic | 4.48 | 0.0000 | -8.524 | 3.84 |
| P21/c (No. 14) | monoclinic | 4.45 | 0.0000 | -3.992 | — |
| — | — | 0.00 | 0.0179 | -4.007 | — |
| — | — | 4.92 | 0.0322 | -3.993 | — |
| — | — | 5.04 | 0.0335 | -3.991 | — |
| P21/c (No. 14) | monoclinic | 4.58 | 0.0477 | -8.476 | 3.58 |
| — | — | 5.34 | 0.0487 | -3.976 | — |
| — | — | 4.67 | 0.0529 | -3.972 | — |
| P21/c (No. 14) | monoclinic | 4.59 | 0.0636 | -3.928 | — |
| P4/nmm (No. 129) | tetragonal | 4.36 | 0.0721 | -3.920 | — |
| P4/nmm (No. 129) | tetragonal | 4.34 | 0.0766 | -3.915 | — |
Applications
Where ScOF is used.
Frequently Asked Questions
Common questions about ScOF, answered from cross-validated data.
What is ScOF?
ScOF is a thermodynamically stable, insulating oxyfluoride compound known for its diverse structural configurations.
What is ScOF used for?
What is the band gap of ScOF?
Is ScOF a metal, semiconductor, or insulator?
Is ScOF thermodynamically stable?
What is the crystal structure of ScOF?
What is the density of ScOF?
How many polymorphs of ScOF are known?
What elements does ScOF contain?
Where does the data for ScOF come from?
How It Compares
As an unclassified oxyfluoride, ScOF serves as a foundational example of stable ternary scandium compounds. It occupies a unique position in materials science where its insulating nature and thermodynamic stability provide a baseline for exploring the properties of similar metal oxyfluoride frameworks.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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