ScF3
Scandium trifluoride · Scandium(III) fluoride
Scandium trifluoride is a stable, insulating compound used primarily in high-performance optical coatings and thin-film applications.
About Scandium trifluoride
Scandium trifluoride is a robust, thermodynamically stable inorganic compound characterized by its insulating electronic nature. Its structural integrity and chemical reliability make it a significant subject of study, with extensive data available regarding its various crystalline configurations.
Because of its wide-band-gap properties, this material is highly valued in applications requiring optical clarity and stability. It serves as a foundational component in advanced thin-film technology and continues to be a focal point for researchers exploring fluoride-based materials.
Key Properties
Cross-validated computational properties for Scandium trifluoride, 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 ScF3. 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 ScF3, 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. |
|---|---|---|---|---|---|
| — | — | 6.60 | 0.0000 | -4.270 | — |
| R-3c (No. 167) | trigonal | 6.51 | 0.0000 | -4.115 | — |
| R-3c (No. 167) | trigonal | 6.11 | 0.0000 | -7.315 | 2.58 |
| Pm-3m (No. 221) | cubic | 6.08 | 0.0003 | -7.315 | 2.57 |
| R32 (No. 155) | trigonal | 6.08 | 0.0022 | -7.313 | 2.51 |
| Pm-3m (No. 221) | cubic | 6.16 | 0.0081 | -4.106 | — |
| Pm-3m (No. 221) | cubic | 6.21 | 0.0082 | -4.106 | — |
| — | — | 6.92 | 0.0187 | -4.251 | — |
| — | — | 6.97 | 0.0571 | -4.213 | — |
| — | — | 7.04 | 0.0920 | -4.178 | — |
| Pnma (No. 62) | orthorhombic | 5.72 | 0.1087 | -7.207 | 3.69 |
| C2 (No. 5) | monoclinic | 5.99 | 0.1139 | -4.001 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting ScF3.
Applications
Where Scandium trifluoride is used.
Frequently Asked Questions
Common questions about Scandium trifluoride, answered from cross-validated data.
What is ScF3?
Scandium trifluoride is a stable, insulating compound used primarily in high-performance optical coatings and thin-film applications.
What is ScF3 used for?
What is the band gap of ScF3?
Is ScF3 a metal, semiconductor, or insulator?
Is ScF3 thermodynamically stable?
What is the crystal structure of ScF3?
How many polymorphs of ScF3 are known?
How is ScF3 synthesized?
What elements does ScF3 contain?
Where does the data for ScF3 come from?
How It Compares
As a distinct fluoride compound, scandium trifluoride occupies a unique niche in materials science due to its exceptional structural stability. It represents a highly characterized member of the fluoride family, serving as a benchmark for researchers investigating the physical properties of transition metal halides.
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)
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