Ba2Ga8S14
Ba2Ga8S14 is a thermodynamically stable semiconducting sulfide compound composed of barium, gallium, and sulfur.
About Ba2Ga8S14
Ba2Ga8S14 is a complex sulfide compound that exhibits semiconducting electronic properties. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of barium, gallium, and sulfur atoms.
This material is of interest for its structural complexity, supported by multiple reported crystalline forms across various databases. Its stable nature makes it a compelling candidate for further investigation in materials science research focused on chalcogenide semiconductors.
Key Properties
Cross-validated computational properties for Ba2Ga8S14, 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.
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.
Reported Structures
Lowest-energy structures reported for Ba2Ga8S14, 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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 2.58 | 0.0000 | -4.841 | 3.82 |
| — | — | — | — | — | 3.15 |
| Pmn21 (No. 31) | — | — | — | — | — |
| Pmn21 (No. 31) | — | — | — | — | — |
Applications
Where Ba2Ga8S14 is used.
Frequently Asked Questions
Common questions about Ba2Ga8S14, answered from cross-validated data.
What is Ba2Ga8S14?
Ba2Ga8S14 is a thermodynamically stable semiconducting sulfide compound composed of barium, gallium, and sulfur.
What is Ba2Ga8S14 used for?
What is the band gap of Ba2Ga8S14?
Is Ba2Ga8S14 a metal, semiconductor, or insulator?
Is Ba2Ga8S14 thermodynamically stable?
What is the crystal structure of Ba2Ga8S14?
What is the density of Ba2Ga8S14?
How many polymorphs of Ba2Ga8S14 are known?
What elements does Ba2Ga8S14 contain?
Where does the data for Ba2Ga8S14 come from?
How It Compares
As a distinct member of the barium-gallium-sulfide system, this compound serves as a baseline for understanding the structural diversity and electronic potential of complex ternary sulfides in this chemical space.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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