Ba2S3
Ba2S3 is a metastable, semiconducting barium sulfide compound characterized by a diverse range of possible structural configurations.
About Ba2S3
Ba2S3 is a semiconducting barium sulfide compound that exists in a metastable state. Its complex structural landscape is highlighted by a significant number of reported configurations across various crystallographic databases, reflecting its intricate bonding nature.
As a member of the alkaline earth metal chalcogenides, this material is of interest for fundamental studies into electronic behavior and structural phase transitions. Its semiconducting character makes it a subject of ongoing investigation for potential applications in specialized optoelectronic or sensing technologies.
Key Properties
Cross-validated computational properties for Ba2S3, aggregated across 4 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 Ba2S3. 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 Ba2S3, 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. |
|---|---|---|---|---|---|
| I41md (No. 109) | tetragonal | 1.55 | 0.0487 | -1.808 | — |
| — | — | 1.66 | 0.0637 | -1.792 | — |
| I41md (No. 109) | tetragonal | 1.61 | 0.0639 | -5.170 | 4.11 |
| — | — | 0.00 | 0.5436 | -1.312 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.17 |
| P-1 (No. 2) | triclinic | — | — | — | 3.28 |
| C2 (No. 5) | monoclinic | — | — | — | 3.46 |
| C2 (No. 5) | monoclinic | — | — | — | 3.99 |
| Cm (No. 8) | monoclinic | — | — | — | 2.79 |
| Cm (No. 8) | monoclinic | — | — | — | 2.41 |
| Cm (No. 8) | monoclinic | — | — | — | 2.37 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.75 |
Applications
Where Ba2S3 is used.
Frequently Asked Questions
Common questions about Ba2S3, answered from cross-validated data.
What is Ba2S3?
Ba2S3 is a metastable, semiconducting barium sulfide compound characterized by a diverse range of possible structural configurations.
What is Ba2S3 used for?
What is the band gap of Ba2S3?
Is Ba2S3 a metal, semiconductor, or insulator?
Is Ba2S3 thermodynamically stable?
What is the crystal structure of Ba2S3?
How many polymorphs of Ba2S3 are known?
What elements does Ba2S3 contain?
Where does the data for Ba2S3 come from?
How It Compares
As a metastable binary compound, Ba2S3 represents a distinct structural arrangement within the broader family of barium-sulfur systems, serving as a key example of the structural diversity possible in alkaline earth chalcogenides.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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