BBa2Cl17Zr6
This compound is a complex inorganic halide containing boron, barium, chlorine, and zirconium. It belongs to a class of cluster-based materials often studied for their unique structural properties and potential roles in solid-state chemistry research.
Key Properties
Cross-validated computational properties for BBa2Cl17Zr6, 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 BBa2Cl17Zr6, 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. |
|---|---|---|---|---|---|
| I4/m (No. 87) | tetragonal | 1.09 | 0.0000 | -5.911 | 3.41 |
| I4/m (No. 87) | — | — | — | — | — |
| — | — | — | — | — | 2.65 |
| — | — | — | — | — | 3.40 |
Applications
Where BBa2Cl17Zr6 is used.
Frequently Asked Questions
Common questions about BBa2Cl17Zr6, answered from cross-validated data.
What is BBa2Cl17Zr6?
This compound is a complex inorganic halide containing boron, barium, chlorine, and zirconium. It belongs to a class of cluster-based materials often studied for their unique structural properties and potential roles in solid-state chemistry research.
What is BBa2Cl17Zr6 used for?
What is the band gap of BBa2Cl17Zr6?
Is BBa2Cl17Zr6 a metal, semiconductor, or insulator?
Is BBa2Cl17Zr6 thermodynamically stable?
What is the crystal structure of BBa2Cl17Zr6?
What is the density of BBa2Cl17Zr6?
How many polymorphs of BBa2Cl17Zr6 are known?
What elements does BBa2Cl17Zr6 contain?
Where does the data for BBa2Cl17Zr6 come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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