ScOF
Scandium oxyfluoride is an inorganic compound that functions as a wide-bandgap material. It is primarily researched for its potential utility in optical coatings and advanced electronic components due to its specific structural properties.
FOSc
Overview
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.
4.33–4.60 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.
29
3 databases, 14 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 4.48 | 0.0000 | -8.524 | 3.84 |
| P21/c (No. 14) | monoclinic | 4.60 | 0.0477 | -8.476 | 3.58 |
| P4/nmm (No. 129) | tetragonal | 4.33 | 0.0838 | -8.440 | 3.90 |
| P1 (No. 1) | Triclinic | — | — | — | 2.59 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.83 |
| P21/c (No. 14) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P21/c (No. 14) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 3.37 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.72 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.33 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.01 |
Uses
Applications
Where ScOF is used.
Optical thin filmsDielectric materialsSolid-state electronics research
Reference
Frequently Asked Questions
Common questions about ScOF, answered from cross-validated data.
What is ScOF?
Scandium oxyfluoride is an inorganic compound that functions as a wide-bandgap material. It is primarily researched for its potential utility in optical coatings and advanced electronic components due to its specific structural properties.
More questions
What is ScOF used for?
ScOF is used in optical thin films, dielectric materials, and solid-state electronics research.
What is the band gap of ScOF?
ScOF has a DFT-computed band gap of 4.33–4.60 eV across 29 reported structures.
Is ScOF a metal, semiconductor, or insulator?
With a wide band gap up to 4.60 eV it is an insulator / wide-band-gap material.
Is ScOF thermodynamically stable?
Yes — ScOF sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of ScOF?
The lowest-energy reported polymorph of ScOF is monoclinic symmetry, space group P21/c (No. 14).
What is the density of ScOF?
The computed density of the ground-state structure of ScOF is 3.84 g/cm³.
How many polymorphs of ScOF are known?
29 structures of ScOF are reported across 3 databases, spanning 14 distinct space groups.
What elements does ScOF contain?
ScOF contains F, O, and Sc (3 elements).
Where does the data for ScOF come from?
ScOF 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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