Ba4O4S4Zn4
Ba4O4S4Zn4 is a thermodynamically stable semiconducting compound containing barium, oxygen, sulfur, and zinc.
About Ba4O4S4Zn4
Ba4O4S4Zn4 is a complex inorganic compound composed of barium, oxygen, sulfur, and zinc. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of these elements that maintains integrity under standard conditions.
This material exhibits semiconducting electronic characteristics, making it an interesting subject for research into functional electronic or optoelectronic materials. Its unique combination of chalcogenide and oxide components suggests potential for specialized applications where specific electronic band structures are required.
Key Properties
Cross-validated computational properties for Ba4O4S4Zn4, 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 Ba4O4S4Zn4, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 2.24 | 0.0000 | -5.144 | 5.16 |
| — | — | — | — | — | 4.12 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 1.34 |
| — | — | — | — | — | 3.63 |
Applications
Where Ba4O4S4Zn4 is used.
Frequently Asked Questions
Common questions about Ba4O4S4Zn4, answered from cross-validated data.
What is Ba4O4S4Zn4?
Ba4O4S4Zn4 is a thermodynamically stable semiconducting compound containing barium, oxygen, sulfur, and zinc.
What is Ba4O4S4Zn4 used for?
What is the band gap of Ba4O4S4Zn4?
Is Ba4O4S4Zn4 a metal, semiconductor, or insulator?
Is Ba4O4S4Zn4 thermodynamically stable?
What is the crystal structure of Ba4O4S4Zn4?
What is the density of Ba4O4S4Zn4?
How many polymorphs of Ba4O4S4Zn4 are known?
What elements does Ba4O4S4Zn4 contain?
Where does the data for Ba4O4S4Zn4 come from?
How It Compares
As a unique quaternary compound, Ba4O4S4Zn4 occupies a distinct position in materials research. Without direct structural siblings in its immediate class, it serves as a foundational example of how barium-based zinc-sulfur-oxide systems can achieve thermodynamic stability, providing a benchmark for future synthetic efforts 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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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