BaCuSF
BaCuSF is a semiconducting quaternary compound containing barium, copper, sulfur, and fluorine that is considered a viable candidate for experimental synthesis.
About BaCuSF
BaCuSF is a quaternary compound composed of barium, copper, sulfur, and fluorine. As a semiconducting material, it represents a specialized chemical system that bridges the properties of chalcogenides and fluorides, offering unique electronic characteristics for research in materials science.
This compound is categorized as near-hull, indicating that it is thermodynamically favorable and likely synthesizable under appropriate laboratory conditions. Its existence as a distinct crystalline phase makes it a subject of interest for those exploring novel inorganic semiconductors with tunable electronic properties.
Key Properties
Cross-validated computational properties for BaCuSF, aggregated across 2 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 BaCuSF. 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 BaCuSF, 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 | 1.69 | 0.0000 | -2.201 | — |
| — | — | 0.00 | 0.0000 | -2.207 | — |
| P4/nmm (No. 129) | tetragonal | 1.62 | 0.0040 | -5.278 | 5.39 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaCuSF.
Applications
Where BaCuSF is used.
Frequently Asked Questions
Common questions about BaCuSF, answered from cross-validated data.
What is BaCuSF?
BaCuSF is a semiconducting quaternary compound containing barium, copper, sulfur, and fluorine that is considered a viable candidate for experimental synthesis.
What is BaCuSF used for?
What is the band gap of BaCuSF?
Is BaCuSF a metal, semiconductor, or insulator?
Is BaCuSF thermodynamically stable?
What is the crystal structure of BaCuSF?
How many polymorphs of BaCuSF are known?
How is BaCuSF synthesized?
What elements does BaCuSF contain?
Where does the data for BaCuSF come from?
How It Compares
As a unique quaternary phase, BaCuSF occupies a distinct niche in materials research, serving as a foundational example of how combining diverse anionic species like sulfur and fluorine can influence the electronic behavior of copper-based semiconductors.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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