Ba4Cl16Zn4
Ba4Cl16Zn4 is a thermodynamically stable, insulating inorganic compound containing barium, chlorine, and zinc.
About Ba4Cl16Zn4
Ba4Cl16Zn4 is a complex inorganic compound composed of barium, chlorine, and zinc. As a thermodynamically stable material situated on the convex hull, it represents a robust structural arrangement that is well-represented across multiple materials databases.
Characterized by its wide-gap insulating electronic nature, this compound is of significant interest to researchers studying dielectric properties and wide-bandgap materials. Its stability suggests potential for integration into specialized electronic or optical applications where insulating behavior is required.
Key Properties
Cross-validated computational properties for Ba4Cl16Zn4, 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 Ba4Cl16Zn4, 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. |
|---|---|---|---|---|---|
| Pnna (No. 52) | orthorhombic | 4.63 | 0.0000 | -4.030 | 3.27 |
| Pbcn (No. 60) | orthorhombic | 4.59 | 0.0019 | -4.028 | 3.30 |
| Pbcn (No. 60) | — | — | — | — | — |
| Pbcn (No. 60) | — | — | — | — | — |
| Pnna (No. 52) | — | — | — | — | — |
| Pnna (No. 52) | — | — | — | — | — |
| — | — | — | — | — | 2.66 |
Applications
Where Ba4Cl16Zn4 is used.
Frequently Asked Questions
Common questions about Ba4Cl16Zn4, answered from cross-validated data.
What is Ba4Cl16Zn4?
Ba4Cl16Zn4 is a thermodynamically stable, insulating inorganic compound containing barium, chlorine, and zinc.
What is Ba4Cl16Zn4 used for?
What is the band gap of Ba4Cl16Zn4?
Is Ba4Cl16Zn4 a metal, semiconductor, or insulator?
Is Ba4Cl16Zn4 thermodynamically stable?
What is the crystal structure of Ba4Cl16Zn4?
What is the density of Ba4Cl16Zn4?
How many polymorphs of Ba4Cl16Zn4 are known?
What elements does Ba4Cl16Zn4 contain?
Where does the data for Ba4Cl16Zn4 come from?
How It Compares
As a unique inorganic phase, Ba4Cl16Zn4 occupies a distinct position within its chemical family, serving as a stable reference point for understanding the interplay between alkaline earth metals, halides, and transition metals in complex lattice structures.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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