Ba2YCl7
Ba2YCl7 is a stable, wide-band-gap insulating chloride compound composed of barium, yttrium, and chlorine.
About Ba2YCl7
Ba2YCl7 is a complex chloride compound featuring barium and yttrium. As a wide-band-gap insulator, it exhibits electronic properties characteristic of stable halide frameworks that are often explored for their potential in specialized optical or solid-state applications.
This material is recognized for its proximity to the thermodynamic stability hull, suggesting it is a viable candidate for experimental synthesis. Its structural data richness, supported by multiple entries across research databases, highlights its significance as a subject for further characterization in materials science.
Key Properties
Cross-validated computational properties for Ba2YCl7, 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 Ba2YCl7, 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 | 4.73 | 0.0096 | -5.193 | 3.57 |
| P21 (No. 4) | monoclinic | 4.71 | 0.0394 | -5.164 | 3.28 |
| P21/c (No. 14) | monoclinic | 4.65 | 0.0636 | -5.139 | 3.09 |
| P21/c (No. 14) | monoclinic | 4.59 | 0.0794 | -5.124 | 3.15 |
| C2/c (No. 15) | monoclinic | 4.01 | 0.0825 | -5.120 | 3.65 |
| Pnma (No. 62) | orthorhombic | 4.24 | 0.0897 | -5.113 | 2.67 |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.65 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.77 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.76 |
Applications
Where Ba2YCl7 is used.
Frequently Asked Questions
Common questions about Ba2YCl7, answered from cross-validated data.
What is Ba2YCl7?
Ba2YCl7 is a stable, wide-band-gap insulating chloride compound composed of barium, yttrium, and chlorine.
What is Ba2YCl7 used for?
What is the band gap of Ba2YCl7?
Is Ba2YCl7 a metal, semiconductor, or insulator?
Is Ba2YCl7 thermodynamically stable?
What is the crystal structure of Ba2YCl7?
What is the density of Ba2YCl7?
How many polymorphs of Ba2YCl7 are known?
What elements does Ba2YCl7 contain?
Where does the data for Ba2YCl7 come from?
How It Compares
As a specialized halide, Ba2YCl7 occupies a niche position within the broader family of complex alkaline-earth and rare-earth chlorides. It serves as a representative example of how ternary chloride systems can be tuned to achieve stable, insulating architectures suitable for fundamental structural study.
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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