Ba8Ge4S16
Ba8Ge4S16 is a thermodynamically stable semiconducting ternary sulfide composed of barium, germanium, and sulfur.
About Ba8Ge4S16
Ba8Ge4S16 is a complex ternary sulfide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of barium, germanium, and sulfur atoms that maintains integrity under standard conditions. Its structural complexity is highlighted by multiple reported configurations across various materials databases, indicating a rich landscape for crystallographic study. This compound serves as a significant subject for researchers investigating the interplay between heavy alkaline earth metals and chalcogenide frameworks. Its stable nature makes it a compelling candidate for exploring electronic and optical properties in the broader family of ternary sulfides.
Key Properties
Cross-validated computational properties for Ba8Ge4S16, 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.
Reported Structures
Lowest-energy structures reported for Ba8Ge4S16, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.29 | 0.0000 | -5.292 | 4.06 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 3.98 |
| No. 0 | unknown | — | — | — | 0.80 |
| — | — | — | — | — | 2.69 |
| — | — | — | — | — | 2.68 |
Applications
Where Ba8Ge4S16 is used.
Frequently Asked Questions
Common questions about Ba8Ge4S16, answered from cross-validated data.
What is Ba8Ge4S16?
Ba8Ge4S16 is a thermodynamically stable semiconducting ternary sulfide composed of barium, germanium, and sulfur.
What is Ba8Ge4S16 used for?
What is the band gap of Ba8Ge4S16?
Is Ba8Ge4S16 a metal, semiconductor, or insulator?
Is Ba8Ge4S16 thermodynamically stable?
What is the crystal structure of Ba8Ge4S16?
What is the density of Ba8Ge4S16?
How many polymorphs of Ba8Ge4S16 are known?
What elements does Ba8Ge4S16 contain?
Where does the data for Ba8Ge4S16 come from?
How It Compares
As a thermodynamically stable semiconducting sulfide, Ba8Ge4S16 occupies a distinct position within the landscape of complex ternary chalcogenides. While many similar compounds in this class may face challenges with phase stability or structural degradation, this material remains firmly on the convex hull, providing a reliable platform for investigating the fundamental physics of its specific atomic arrangement.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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