Ba1Se2Y1
Ba1Se2Y1 is a thermodynamically stable semiconducting compound composed of barium, yttrium, and selenium.
About Ba1Se2Y1
Ba1Se2Y1 is a complex inorganic compound characterized by its semiconducting electronic nature. As a material that resides on the convex hull, it exhibits significant thermodynamic stability, making it a robust candidate for structural and electronic investigations.
Its existence across multiple reported structures suggests a versatile coordination environment. This stability and electronic profile position the compound as a subject of interest for researchers exploring new functional materials within the broader landscape of chalcogenide-based systems.
Key Properties
Cross-validated computational properties for Ba1Se2Y1, aggregated across 2 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 Ba1Se2Y1, 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 | 1.49 | 0.0000 | -6.372 | 5.45 |
| I-4m2 (No. 119) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Amm2 (No. 38) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Applications
Where Ba1Se2Y1 is used.
Frequently Asked Questions
Common questions about Ba1Se2Y1, answered from cross-validated data.
What is Ba1Se2Y1?
Ba1Se2Y1 is a thermodynamically stable semiconducting compound composed of barium, yttrium, and selenium.
What is Ba1Se2Y1 used for?
What is the band gap of Ba1Se2Y1?
Is Ba1Se2Y1 a metal, semiconductor, or insulator?
Is Ba1Se2Y1 thermodynamically stable?
What is the crystal structure of Ba1Se2Y1?
What is the density of Ba1Se2Y1?
How many polymorphs of Ba1Se2Y1 are known?
What elements does Ba1Se2Y1 contain?
Where does the data for Ba1Se2Y1 come from?
How It Compares
As a unique entry in its material class, Ba1Se2Y1 serves as a foundational example of how alkaline earth and rare-earth elements can combine with selenium to form stable, semiconducting architectures. It provides a baseline for understanding the structural diversity possible in ternary selenide systems.
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).
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