ScF3
Scandium trifluoride · Scandium(III) fluoride
Scandium trifluoride is an inorganic compound known for its unique thermal expansion properties. It is primarily utilized in specialized optical coatings and as a precursor for the synthesis of other scandium-containing materials.
FSc
Overview
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.
1.76–6.11 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
200
3 databases, 34 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| R-3c (No. 167) | trigonal | 6.11 | 0.0000 | -9.412 | 2.58 |
| Pm-3m (No. 221) | cubic | 6.10 | 0.0003 | -9.412 | 2.57 |
| R32 (No. 155) | trigonal | 6.08 | 0.0020 | -9.410 | 2.51 |
| Pnma (No. 62) | orthorhombic | 5.72 | 0.1085 | -9.304 | 3.69 |
| C2 (No. 5) | monoclinic | 5.24 | 0.2419 | -9.170 | 3.19 |
| C222 (No. 21) | orthorhombic | 1.80 | 0.8639 | -8.548 | 3.84 |
| C2 (No. 5) | monoclinic | 1.76 | 0.8747 | -8.537 | 3.90 |
| P1 (No. 1) | Triclinic | — | — | — | 3.41 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.38 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.00 |
| Pm-3m (No. 221) | — | — | — | — | — |
| C2 (No. 5) | — | — | — | — | — |
Uses
Applications
Where Scandium trifluoride is used.
Optical thin filmsLaser materialsChemical vapor deposition precursorsCatalyst synthesis
Reference
Frequently Asked Questions
Common questions about Scandium trifluoride, answered from cross-validated data.
What is ScF3?
Scandium trifluoride is an inorganic compound known for its unique thermal expansion properties. It is primarily utilized in specialized optical coatings and as a precursor for the synthesis of other scandium-containing materials.
More questions
What is ScF3 used for?
Scandium trifluoride (ScF3) is used in optical thin films, laser materials, chemical vapor deposition precursors, and catalyst synthesis.
What is the band gap of ScF3?
Scandium trifluoride (ScF3) has a DFT-computed band gap of 1.76–6.11 eV across 200 reported structures.
Is ScF3 a metal, semiconductor, or insulator?
With a wide band gap up to 6.11 eV it is an insulator / wide-band-gap material.
Is ScF3 thermodynamically stable?
Yes — Scandium trifluoride (ScF3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of ScF3?
The lowest-energy reported polymorph of Scandium trifluoride (ScF3) is trigonal symmetry, space group R-3c (No. 167).
What is the density of ScF3?
The computed density of the ground-state structure of Scandium trifluoride (ScF3) is 2.58 g/cm³.
How many polymorphs of ScF3 are known?
200 structures of ScF3 are reported across 3 databases, spanning 34 distinct space groups.
What elements does ScF3 contain?
Scandium trifluoride (ScF3) contains F and Sc (2 elements).
Where does the data for ScF3 come from?
ScF3 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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