BaAl4Se7
BaAl4Se7 is a semiconducting quaternary chalcogenide that is considered a viable candidate for experimental synthesis due to its favorable thermodynamic stability.
About BaAl4Se7
BaAl4Se7 is a complex quaternary chalcogenide that exhibits semiconducting electronic behavior. Its composition of barium, aluminum, and selenium suggests a structural arrangement typical of materials designed for specialized optical or electronic applications. Being identified as a near-hull stable phase, it is considered a promising candidate for experimental synthesis and further characterization in materials science research.
This compound represents an intriguing entry in the broader landscape of chalcogenide semiconductors. Its potential for stability makes it a subject of interest for researchers investigating new pathways for developing functional inorganic materials that could bridge the gap between theoretical prediction and laboratory realization.
Key Properties
Cross-validated computational properties for BaAl4Se7, 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 BaAl4Se7, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 2.39 | 0.0186 | -4.818 | 4.13 |
| No. 0 | unknown | — | — | — | 2.18 |
| Pc (No. 7) | — | — | — | — | — |
Applications
Where BaAl4Se7 is used.
Frequently Asked Questions
Common questions about BaAl4Se7, answered from cross-validated data.
What is BaAl4Se7?
BaAl4Se7 is a semiconducting quaternary chalcogenide that is considered a viable candidate for experimental synthesis due to its favorable thermodynamic stability.
What is BaAl4Se7 used for?
What is the band gap of BaAl4Se7?
Is BaAl4Se7 a metal, semiconductor, or insulator?
Is BaAl4Se7 thermodynamically stable?
What is the crystal structure of BaAl4Se7?
What is the density of BaAl4Se7?
How many polymorphs of BaAl4Se7 are known?
What elements does BaAl4Se7 contain?
Where does the data for BaAl4Se7 come from?
How It Compares
As a relatively unique quaternary compound, BaAl4Se7 occupies a specialized niche within the class of complex chalcogenides. Unlike more common binary or ternary systems, this material offers a distinct structural complexity that may allow for more precise tuning of its electronic properties, positioning it as a distinct subject for future exploration in semiconductor physics.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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