BaS2
barium disulfide · barium persulfide
Barium disulfide is a thermodynamically stable semiconducting compound composed of barium and sulfur.
About barium disulfide
Barium disulfide is a stable binary chalcogenide that exists as a semiconducting material. Its position on the convex hull indicates high thermodynamic stability, making it a robust candidate for structural and electronic investigations in solid-state chemistry.
With a high degree of data richness across multiple crystallographic databases, this compound serves as a significant reference point for understanding barium-sulfur bonding environments. Its diverse structural arrangements provide researchers with a versatile platform for exploring the influence of stoichiometry on electronic behavior.
Key Properties
Cross-validated computational properties for barium disulfide, 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 BaS2. 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 BaS2, 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. |
|---|---|---|---|---|---|
| — | — | 1.78 | 0.0000 | -1.610 | — |
| C2/c (No. 15) | monoclinic | 1.60 | 0.0000 | -5.151 | 3.69 |
| C2/c (No. 15) | monoclinic | 1.63 | 0.0027 | -1.575 | — |
| — | — | 0.00 | 0.8200 | -0.790 | — |
| — | — | 4.59 | 1.3629 | -0.247 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.65 |
| P1 (No. 1) | triclinic | — | — | — | 2.64 |
| P1 (No. 1) | triclinic | — | — | — | 2.22 |
| P1 (No. 1) | triclinic | — | — | — | 2.47 |
| P1 (No. 1) | triclinic | — | — | — | 2.16 |
| P1 (No. 1) | triclinic | — | — | — | 3.36 |
| P1 (No. 1) | triclinic | — | — | — | 3.05 |
Applications
Where barium disulfide is used.
Frequently Asked Questions
Common questions about barium disulfide, answered from cross-validated data.
What is BaS2?
Barium disulfide is a thermodynamically stable semiconducting compound composed of barium and sulfur.
What is BaS2 used for?
What is the band gap of BaS2?
Is BaS2 a metal, semiconductor, or insulator?
Is BaS2 thermodynamically stable?
What is the crystal structure of BaS2?
What is the density of BaS2?
How many polymorphs of BaS2 are known?
What elements does BaS2 contain?
Where does the data for BaS2 come from?
How It Compares
As a stable binary sulfide, barium disulfide represents a key member of the alkaline earth metal chalcogenide family, serving as a foundational material for studying the transition between ionic and covalent bonding characteristics in sulfur-rich systems.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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