B4Ba4Li4S12
B4Ba4Li4S12 is a stable semiconducting quaternary sulfide compound composed of boron, barium, lithium, and sulfur.
About B4Ba4Li4S12
B4Ba4Li4S12 is a complex quaternary sulfide characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement of boron, barium, lithium, and sulfur atoms.
This material is of significant interest in solid-state chemistry due to its structural stability and electronic properties. Its existence within multiple databases highlights its importance as a subject for ongoing investigation into the fundamental behavior of mixed-cation sulfide systems.
Key Properties
Cross-validated computational properties for B4Ba4Li4S12, 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 B4Ba4Li4S12, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.15 | 0.0000 | -5.353 | 3.15 |
| P21/c (No. 14) | — | — | — | — | — |
| — | — | — | — | — | 3.08 |
Applications
Where B4Ba4Li4S12 is used.
Frequently Asked Questions
Common questions about B4Ba4Li4S12, answered from cross-validated data.
What is B4Ba4Li4S12?
B4Ba4Li4S12 is a stable semiconducting quaternary sulfide compound composed of boron, barium, lithium, and sulfur.
What is B4Ba4Li4S12 used for?
What is the band gap of B4Ba4Li4S12?
Is B4Ba4Li4S12 a metal, semiconductor, or insulator?
Is B4Ba4Li4S12 thermodynamically stable?
What is the crystal structure of B4Ba4Li4S12?
What is the density of B4Ba4Li4S12?
How many polymorphs of B4Ba4Li4S12 are known?
What elements does B4Ba4Li4S12 contain?
Where does the data for B4Ba4Li4S12 come from?
How It Compares
As a unique quaternary compound, B4Ba4Li4S12 serves as a foundational example of how boron and lithium can be integrated into a barium-sulfide framework to achieve thermodynamic stability, setting a benchmark for future exploration of similar complex chalcogenide systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
Analyze B4Ba4Li4S12 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →