Ba2YBr7
Ba2YBr7 is a wide-gap insulating bromide compound that is considered a viable candidate for experimental synthesis.
About Ba2YBr7
Ba2YBr7 is a complex bromide material characterized by its wide-gap insulating electronic structure. As a compound with significant structural diversity, it represents an interesting subject for investigations into halide-based solid-state chemistry.
Its thermodynamic profile suggests it is near the stability hull, indicating that it is a viable candidate for experimental synthesis. This makes it a valuable entry for researchers exploring new insulating materials with potential utility in specialized optical or electronic applications.
Key Properties
Cross-validated computational properties for Ba2YBr7, 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 Ba2YBr7, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.87 | 0.0213 | -4.630 | 4.48 |
| P21 (No. 4) | monoclinic | 3.93 | 0.0351 | -4.616 | 4.24 |
| C2/c (No. 15) | monoclinic | 3.97 | 0.0442 | -4.607 | 4.25 |
| P21/c (No. 14) | monoclinic | 3.69 | 0.0557 | -4.595 | 3.70 |
| P21/c (No. 14) | monoclinic | 4.00 | 0.0757 | -4.575 | 3.49 |
| C2/c (No. 15) | monoclinic | 3.24 | 0.0879 | -4.563 | 4.55 |
| Pnma (No. 62) | orthorhombic | 3.36 | 0.0977 | -4.553 | 3.57 |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.55 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.66 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.65 |
Applications
Where Ba2YBr7 is used.
Frequently Asked Questions
Common questions about Ba2YBr7, answered from cross-validated data.
What is Ba2YBr7?
Ba2YBr7 is a wide-gap insulating bromide compound that is considered a viable candidate for experimental synthesis.
What is Ba2YBr7 used for?
What is the band gap of Ba2YBr7?
Is Ba2YBr7 a metal, semiconductor, or insulator?
Is Ba2YBr7 thermodynamically stable?
What is the crystal structure of Ba2YBr7?
What is the density of Ba2YBr7?
How many polymorphs of Ba2YBr7 are known?
What elements does Ba2YBr7 contain?
Where does the data for Ba2YBr7 come from?
How It Compares
As a unique halide compound, Ba2YBr7 occupies a distinct position in materials research. While it lacks direct structural siblings in this specific dataset, its properties align it with broader classes of insulating bromides that are frequently explored for their potential in radiation detection and scintillation technologies.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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