Ba2YGaSe5
Ba2YGaSe5 is a semiconducting quaternary selenide compound that is theoretically stable and of interest for materials science research.
About Ba2YGaSe5
Ba2YGaSe5 is a complex quaternary selenide characterized by its semiconducting electronic nature. Its composition, involving barium, yttrium, gallium, and selenium, places it within a specialized group of chalcogenide materials that are explored for their unique optoelectronic properties.
As a near-hull compound, it is considered thermodynamically stable enough to be a viable candidate for experimental synthesis. The material serves as a platform for studying structural arrangements in quaternary systems and contributes to the broader understanding of semiconductor behavior in complex selenide frameworks.
Key Properties
Cross-validated computational properties for Ba2YGaSe5, 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 Ba2YGaSe5, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.66 | 0.0020 | -5.335 | 5.04 |
| No. 0 | unknown | — | — | — | 2.64 |
| P-1 (No. 2) | — | — | — | — | — |
Applications
Where Ba2YGaSe5 is used.
Frequently Asked Questions
Common questions about Ba2YGaSe5, answered from cross-validated data.
What is Ba2YGaSe5?
Ba2YGaSe5 is a semiconducting quaternary selenide compound that is theoretically stable and of interest for materials science research.
What is Ba2YGaSe5 used for?
What is the band gap of Ba2YGaSe5?
Is Ba2YGaSe5 a metal, semiconductor, or insulator?
Is Ba2YGaSe5 thermodynamically stable?
What is the crystal structure of Ba2YGaSe5?
What is the density of Ba2YGaSe5?
How many polymorphs of Ba2YGaSe5 are known?
What elements does Ba2YGaSe5 contain?
Where does the data for Ba2YGaSe5 come from?
How It Compares
As a quaternary selenide, Ba2YGaSe5 represents a distinct structural configuration within the landscape of complex chalcogenides. Without direct siblings in this specific chemical family, it stands as a unique case study in how the integration of rare-earth and post-transition metal elements influences the electronic landscape of semiconducting materials.
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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