Ba6Br2N3Cl
Ba6Br2N3Cl is a semiconducting quaternary compound containing barium, bromine, nitrogen, and chlorine that is predicted to be stable enough for synthesis.
About Ba6Br2N3Cl
Ba6Br2N3Cl is a complex quaternary compound composed of barium, bromine, nitrogen, and chlorine. It exhibits semiconducting electronic behavior, positioning it as an intriguing candidate for specialized electronic and optoelectronic applications where specific band characteristics are required.
As a near-hull material, this compound is considered thermodynamically stable and likely synthesizable in a laboratory setting. Its structural complexity, evidenced by multiple reported configurations across databases, suggests a rich landscape for further investigation into its physical and chemical properties.
Key Properties
Cross-validated computational properties for Ba6Br2N3Cl, 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 Ba6Br2N3Cl, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 1.12 | 0.0018 | -4.925 | 4.96 |
| C2/m (No. 12) | monoclinic | 1.21 | 0.0058 | -4.921 | 4.90 |
| C2/m (No. 12) | monoclinic | 1.16 | 0.0059 | -4.921 | 4.91 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.90 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.13 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.09 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.09 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 5.12 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.13 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.91 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 4.96 |
Applications
Where Ba6Br2N3Cl is used.
Frequently Asked Questions
Common questions about Ba6Br2N3Cl, answered from cross-validated data.
What is Ba6Br2N3Cl?
Ba6Br2N3Cl is a semiconducting quaternary compound containing barium, bromine, nitrogen, and chlorine that is predicted to be stable enough for synthesis.
What is Ba6Br2N3Cl used for?
What is the band gap of Ba6Br2N3Cl?
Is Ba6Br2N3Cl a metal, semiconductor, or insulator?
Is Ba6Br2N3Cl thermodynamically stable?
What is the crystal structure of Ba6Br2N3Cl?
What is the density of Ba6Br2N3Cl?
How many polymorphs of Ba6Br2N3Cl are known?
What elements does Ba6Br2N3Cl contain?
Where does the data for Ba6Br2N3Cl come from?
How It Compares
As a unique quaternary halide-nitride, Ba6Br2N3Cl represents a specialized structural motif within the broader family of barium-based inorganic compounds. It serves as an example of how complex anionic frameworks can be tuned to achieve semiconducting properties, distinguishing it from simpler binary or ternary barium salts.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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