BrClNa2
BrClNa2 is an insulating ternary halide compound that is theoretically stable and of interest for its structural properties.
About BrClNa2
BrClNa2 is an insulating, wide-band-gap compound composed of sodium, bromine, and chlorine. Its electronic character suggests it functions primarily as a dielectric material, with structural arrangements that indicate a stable configuration under standard conditions.
As a material that sits near the thermodynamic hull, it is considered a prime candidate for experimental synthesis. The presence of multiple reported structural motifs across various databases highlights its significance in fundamental solid-state research and halide material science.
Key Properties
Cross-validated computational properties for BrClNa2, aggregated across 4 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 BrClNa2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 4.22 | 0.0058 | -3.504 | 2.80 |
| — | — | — | — | — | 2.82 |
| — | — | — | — | — | 2.62 |
| P4/mmm (No. 123) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
| — | — | — | — | — | 2.62 |
| — | — | — | — | — | — |
Applications
Where BrClNa2 is used.
Frequently Asked Questions
Common questions about BrClNa2, answered from cross-validated data.
What is BrClNa2?
BrClNa2 is an insulating ternary halide compound that is theoretically stable and of interest for its structural properties.
What is BrClNa2 used for?
What is the band gap of BrClNa2?
Is BrClNa2 a metal, semiconductor, or insulator?
Is BrClNa2 thermodynamically stable?
What is the crystal structure of BrClNa2?
What is the density of BrClNa2?
How many polymorphs of BrClNa2 are known?
What elements does BrClNa2 contain?
Where does the data for BrClNa2 come from?
How It Compares
As a unique ternary halide, BrClNa2 represents a specialized case within the broader landscape of alkali metal halides, serving as a point of interest for researchers investigating complex ionic lattices and structural diversity in multi-anion systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- alexandria — Data from alexandria.
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