BaS
Barium sulfide · Barium monosulfide
Barium sulfide is a stable, semiconducting inorganic compound used primarily in the synthesis of specialized materials and phosphors.
About Barium sulfide
Barium sulfide is a thermodynamically stable compound that sits securely on the convex hull, indicating robust structural integrity. As a semiconducting material, it serves as a foundational building block in inorganic chemistry and materials research. Its electronic character makes it a subject of interest for specialized optoelectronic and phosphor applications. With a wealth of structural data available across multiple databases, it remains a well-documented subject for researchers investigating sulfide-based systems. The compound's stability ensures its reliability in various experimental and theoretical studies, providing a consistent baseline for exploring the behavior of alkaline earth metal chalcogenides.
Key Properties
Cross-validated computational properties for Barium sulfide, aggregated across 6 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 BaS. 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 BaS, 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. |
|---|---|---|---|---|---|
| — | — | 2.26 | 0.0000 | -2.225 | — |
| Fm-3m (No. 225) | cubic | 2.15 | 0.0000 | -5.358 | 4.19 |
| Fm-3m (No. 225) | cubic | 2.15 | 0.0000 | -2.275 | — |
| — | — | 2.25 | 0.0001 | -2.225 | — |
| — | — | 2.25 | 0.0002 | -2.225 | — |
| — | — | 2.30 | 0.0002 | -2.225 | — |
| — | — | 2.25 | 0.0003 | -2.225 | — |
| — | — | 2.38 | 0.0003 | -2.225 | — |
| — | — | 2.25 | 0.0003 | -2.225 | — |
| — | — | 1.99 | 0.0620 | -2.163 | — |
| — | — | 2.73 | 0.1002 | -2.125 | — |
| — | — | 2.18 | 0.1305 | -2.094 | — |
Applications
Where Barium sulfide is used.
Frequently Asked Questions
Common questions about Barium sulfide, answered from cross-validated data.
What is BaS?
Barium sulfide is a stable, semiconducting inorganic compound used primarily in the synthesis of specialized materials and phosphors.
What is BaS used for?
What is the band gap of BaS?
Is BaS a metal, semiconductor, or insulator?
Is BaS thermodynamically stable?
What is the crystal structure of BaS?
What is the density of BaS?
How many polymorphs of BaS are known?
What elements does BaS contain?
Where does the data for BaS come from?
How It Compares
As a primary representative of the alkaline earth metal sulfide group, this compound serves as a critical reference point for understanding the electronic and structural trends within the class. Its high thermodynamic stability and well-characterized nature allow it to act as a benchmark for comparing the behavior of other metal sulfides in similar chemical environments.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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