PrSF
Praseodymium sulfur fluoride is a rare-earth chalcogenide halide compound. It is primarily utilized in solid-state chemistry research to explore the structural and electronic properties of lanthanide-based materials.
FPrS
Overview
Key Properties
Cross-validated computational properties for PrSF, 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.
1.25 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.
5
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for PrSF, 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 | 1.25 | 0.0000 | -16.865 | 5.78 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 4.18 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 3.65 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 3.68 |
| P4/nmm (No. 129) | — | — | — | — | — |
Uses
Applications
Where PrSF is used.
Solid-state chemistry researchMaterials science studiesRare-earth material development
Reference
Frequently Asked Questions
Common questions about PrSF, answered from cross-validated data.
What is PrSF?
Praseodymium sulfur fluoride is a rare-earth chalcogenide halide compound. It is primarily utilized in solid-state chemistry research to explore the structural and electronic properties of lanthanide-based materials.
More questions
What is PrSF used for?
PrSF is used in solid-state chemistry research, materials science studies, and rare-earth material development.
What is the band gap of PrSF?
PrSF has a DFT-computed band gap of 1.25 eV across 5 reported structures.
Is PrSF a metal, semiconductor, or insulator?
With a band gap up to 1.25 eV it is a semiconductor.
Is PrSF thermodynamically stable?
Yes — PrSF sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of PrSF?
The lowest-energy reported polymorph of PrSF is tetragonal symmetry, space group P4/nmm (No. 129).
What is the density of PrSF?
The computed density of the ground-state structure of PrSF is 5.78 g/cm³.
How many polymorphs of PrSF are known?
5 structures of PrSF are reported across 3 databases, spanning 2 distinct space groups.
What elements does PrSF contain?
PrSF contains F, Pr, and S (3 elements).
Where does the data for PrSF come from?
PrSF 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).
Analyze PrSF in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →