Ba24S36Zn12
Ba24S36Zn12 is a thermodynamically stable, semiconducting ternary compound consisting of barium, sulfur, and zinc.
About Ba24S36Zn12
Ba24S36Zn12 is a complex ternary compound composed of barium, sulfur, and zinc. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of these elements that is chemically favorable under standard conditions.
This material exhibits semiconducting electronic character, making it a subject of interest for researchers investigating specialized electronic or optoelectronic properties. Its structural complexity suggests potential for unique interactions within the lattice, distinguishing it as a distinct entry in materials databases.
Key Properties
Cross-validated computational properties for Ba24S36Zn12, 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 Ba24S36Zn12, 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 | 2.02 | 0.0000 | -4.831 | 4.43 |
| Pnma (No. 62) | orthorhombic | 2.10 | 0.0036 | -4.827 | 4.44 |
| — | — | — | — | — | 4.40 |
| No. 0 | unknown | — | — | — | 1.14 |
Applications
Where Ba24S36Zn12 is used.
Frequently Asked Questions
Common questions about Ba24S36Zn12, answered from cross-validated data.
What is Ba24S36Zn12?
Ba24S36Zn12 is a thermodynamically stable, semiconducting ternary compound consisting of barium, sulfur, and zinc.
What is Ba24S36Zn12 used for?
What is the band gap of Ba24S36Zn12?
Is Ba24S36Zn12 a metal, semiconductor, or insulator?
Is Ba24S36Zn12 thermodynamically stable?
What is the crystal structure of Ba24S36Zn12?
What is the density of Ba24S36Zn12?
How many polymorphs of Ba24S36Zn12 are known?
What elements does Ba24S36Zn12 contain?
Where does the data for Ba24S36Zn12 come from?
How It Compares
As a unique ternary phase, Ba24S36Zn12 occupies a specific niche in the landscape of barium-sulfur-zinc compounds. While many similar systems are explored for their electronic potential, this specific stoichiometry represents a stable configuration that serves as a foundational reference point for understanding the interplay between its constituent elements.
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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