Ba2InBiS5
Ba2InBiS5 is a thermodynamically stable semiconducting quaternary sulfide material.
About Ba2InBiS5
Ba2InBiS5 is a quaternary sulfide compound composed of barium, indium, bismuth, and sulfur. As a thermodynamically stable material located on the convex hull, it represents a robust structural configuration within its chemical system. Its electronic character as a semiconductor makes it an intriguing subject for research into functional inorganic materials. The compound is characterized by structural diversity, with multiple reported configurations that suggest flexible coordination environments for the constituent elements. This structural richness is a key factor in understanding how such complex sulfides may be tuned for specific electronic or optical responses in solid-state applications.
Key Properties
Cross-validated computational properties for Ba2InBiS5, 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 Ba2InBiS5, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 1.45 | 0.0000 | -4.984 | 4.95 |
| Cmc21 (No. 36) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.28 |
Applications
Where Ba2InBiS5 is used.
Frequently Asked Questions
Common questions about Ba2InBiS5, answered from cross-validated data.
What is Ba2InBiS5?
Ba2InBiS5 is a thermodynamically stable semiconducting quaternary sulfide material.
What is Ba2InBiS5 used for?
What is the band gap of Ba2InBiS5?
Is Ba2InBiS5 a metal, semiconductor, or insulator?
Is Ba2InBiS5 thermodynamically stable?
What is the crystal structure of Ba2InBiS5?
What is the density of Ba2InBiS5?
How many polymorphs of Ba2InBiS5 are known?
What elements does Ba2InBiS5 contain?
Where does the data for Ba2InBiS5 come from?
How It Compares
As a quaternary sulfide, Ba2InBiS5 occupies a specialized niche in materials science, representing a complex structural arrangement that balances the distinct chemical behaviors of its metallic and chalcogen components. While it does not have direct siblings in this specific dataset, it serves as a representative example of how ternary and quaternary sulfides can achieve thermodynamic stability, providing a baseline for exploring similar multi-element chalcogenide systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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