YSF
Yttrium thiofluoride is an inorganic compound containing yttrium, sulfur, and fluorine. It is primarily studied in materials science research for its potential role in specialized optical or electronic applications.
FSY
Overview
Key Properties
Cross-validated computational properties for YSF, 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.
1.31–2.56 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.
21
3 databases, 11 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for YSF, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 1.31 | 0.0000 | -13.823 | 4.78 |
| P63/mmc (No. 194) | hexagonal | 2.56 | 0.0265 | -13.797 | 3.95 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.57 |
| P4/nmm (No. 129) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 4.46 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.22 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.62 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.91 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.26 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.47 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.80 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.98 |
Uses
Applications
Where YSF is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about YSF, answered from cross-validated data.
What is YSF?
Yttrium thiofluoride is an inorganic compound containing yttrium, sulfur, and fluorine. It is primarily studied in materials science research for its potential role in specialized optical or electronic applications.
More questions
What is YSF used for?
YSF is used in materials science research and solid-state chemistry studies.
What is the band gap of YSF?
YSF has a DFT-computed band gap of 1.31–2.56 eV across 21 reported structures.
Is YSF a metal, semiconductor, or insulator?
With a band gap up to 2.56 eV it is a semiconductor.
Is YSF thermodynamically stable?
Yes — YSF sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of YSF?
The lowest-energy reported polymorph of YSF is tetragonal symmetry, space group P4/nmm (No. 129).
What is the density of YSF?
The computed density of the ground-state structure of YSF is 4.78 g/cm³.
How many polymorphs of YSF are known?
21 structures of YSF are reported across 3 databases, spanning 11 distinct space groups.
What elements does YSF contain?
YSF contains F, S, and Y (3 elements).
Where does the data for YSF come from?
YSF 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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