LuSF
LuSF is a stable semiconducting compound containing lutetium, sulfur, and fluorine.
About LuSF
LuSF is a semiconducting compound composed of lutetium, sulfur, and fluorine. As a thermodynamically stable phase located on the convex hull, it represents a robust material configuration that maintains its structural integrity under standard conditions.
Its unique elemental combination positions it as an interesting subject for materials science research, particularly where specific electronic properties are required. The existence of multiple reported structures highlights its versatility and the interest it garners within the scientific community.
Key Properties
Cross-validated computational properties for LuSF, 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 LuSF. 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 LuSF, 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-3m (No. 166) | trigonal | 2.45 | 0.0000 | -3.170 | — |
| R-3m (No. 166) | trigonal | 2.62 | 0.0116 | -6.797 | 6.87 |
| — | — | 2.71 | 0.0342 | -3.197 | — |
| — | — | 1.36 | 0.0426 | -3.189 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 7.14 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.36 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.26 |
| R-3m (No. 166) | trigonal | — | — | — | 6.68 |
Frequently Asked Questions
Common questions about LuSF, answered from cross-validated data.
What is LuSF?
LuSF is a stable semiconducting compound containing lutetium, sulfur, and fluorine.
What is the band gap of LuSF?
Is LuSF a metal, semiconductor, or insulator?
Is LuSF thermodynamically stable?
What is the crystal structure of LuSF?
How many polymorphs of LuSF are known?
What elements does LuSF contain?
Where does the data for LuSF come from?
How It Compares
As a distinct semiconducting material, LuSF serves as a foundational example of rare-earth thiofluoride chemistry. It occupies a stable position in its phase space, providing a reliable baseline for exploring the electronic and structural behaviors of complex lutetium-based chalcogenide-halide systems.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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