Ba2S3
Barium trisulfide is a binary inorganic compound composed of barium and sulfur. It is primarily studied in the context of solid-state chemistry and materials science research regarding alkaline earth metal chalcogenides.
BaS
Overview
Key Properties
Cross-validated computational properties for Ba2S3, 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.
1.30 eV
Range across DFT structures
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.
0.064 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
23
3 databases, 5 space groups
Crystallography
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 | 1.30 | 0.0639 | -5.170 | 4.11 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.17 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.08 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.78 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.08 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.28 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.11 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.04 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.46 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.75 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.48 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.33 |
Uses
Applications
Where Ba2S3 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Ba2S3, answered from cross-validated data.
What is Ba2S3?
Barium trisulfide is a binary inorganic compound composed of barium and sulfur. It is primarily studied in the context of solid-state chemistry and materials science research regarding alkaline earth metal chalcogenides.
More questions
What is Ba2S3 used for?
Ba2S3 is used in materials science research and solid-state chemistry studies.
What is the band gap of Ba2S3?
Ba2S3 has a DFT-computed band gap of 1.30 eV across 23 reported structures.
Is Ba2S3 a metal, semiconductor, or insulator?
With a band gap up to 1.30 eV it is a semiconductor.
Is Ba2S3 thermodynamically stable?
Ba2S3 has a lowest energy above hull of 0.064 eV/atom (metastable).
What is the crystal structure of Ba2S3?
The lowest-energy reported polymorph of Ba2S3 is tetragonal symmetry, space group I41md (No. 109).
What is the density of Ba2S3?
The computed density of the ground-state structure of Ba2S3 is 4.11 g/cm³.
How many polymorphs of Ba2S3 are known?
23 structures of Ba2S3 are reported across 3 databases, spanning 5 distinct space groups.
What elements does Ba2S3 contain?
Ba2S3 contains Ba and S (2 elements).
Where does the data for Ba2S3 come from?
Ba2S3 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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