Na3BrCl2
Na3BrCl2 is a wide-band-gap insulating halide compound that is considered a stable candidate for experimental synthesis.
About Na3BrCl2
Na3BrCl2 is a complex halide material characterized by its wide-band-gap insulating electronic profile. Its structural arrangement, which has been documented across multiple databases, suggests a stable configuration that is likely synthesizable under appropriate experimental conditions.
As a material with near-hull thermodynamic stability, it serves as a point of interest for researchers investigating ionic conductors or solid-state electrolytes. Its unique stoichiometry involving sodium, bromine, and chlorine provides a distinct chemical environment for potential optoelectronic or electrochemical applications.
Key Properties
Cross-validated computational properties for Na3BrCl2, 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 Na3BrCl2, 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 | 4.15 | 0.0042 | -3.567 | 2.63 |
| I4/mmm (No. 139) | tetragonal | 4.54 | 0.0086 | -3.563 | 2.62 |
| I4/mmm (No. 139) | — | — | — | — | — |
| P-3m1 (No. 164) | Trigonal | — | — | — | 2.47 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 2.54 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 2.44 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 2.58 |
| P-3m1 (No. 164) | — | — | — | — | — |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 2.53 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 2.56 |
Applications
Where Na3BrCl2 is used.
Frequently Asked Questions
Common questions about Na3BrCl2, answered from cross-validated data.
What is Na3BrCl2?
Na3BrCl2 is a wide-band-gap insulating halide compound that is considered a stable candidate for experimental synthesis.
What is Na3BrCl2 used for?
What is the band gap of Na3BrCl2?
Is Na3BrCl2 a metal, semiconductor, or insulator?
Is Na3BrCl2 thermodynamically stable?
What is the crystal structure of Na3BrCl2?
What is the density of Na3BrCl2?
How many polymorphs of Na3BrCl2 are known?
What elements does Na3BrCl2 contain?
Where does the data for Na3BrCl2 come from?
How It Compares
As a unique halide-based compound, Na3BrCl2 occupies a specialized niche within the broader landscape of sodium-halide materials. Its near-hull stability indicates that it is a viable target for synthesis compared to more metastable phases, positioning it as a significant subject for structural characterization and performance testing in solid-state chemistry.
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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