BrNZn2
BrNZn2 is a stable, semiconducting ternary compound composed of zinc, nitrogen, and bromine.
About BrNZn2
BrNZn2 is a thermodynamically stable inorganic compound that exhibits semiconducting electronic properties. As a member of the zinc-nitrogen-bromine system, it represents a specialized chemical structure that remains on the convex hull, indicating significant structural integrity under standard conditions.
This material is of interest to researchers exploring novel semiconductor architectures where the combination of zinc, nitrogen, and bromine can influence charge carrier dynamics. Its stable nature makes it a compelling subject for fundamental studies into how complex ternary systems can be synthesized and utilized for electronic applications.
Key Properties
Cross-validated computational properties for BrNZn2, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BrNZn2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for BrNZn2, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 1.85 | 0.0000 | -3.726 | 5.01 |
| No. 0 | unknown | — | — | — | 1.29 |
| — | — | — | — | — | 5.16 |
Applications
Where BrNZn2 is used.
Frequently Asked Questions
Common questions about BrNZn2, answered from cross-validated data.
What is BrNZn2?
BrNZn2 is a stable, semiconducting ternary compound composed of zinc, nitrogen, and bromine.
What is BrNZn2 used for?
What is the band gap of BrNZn2?
Is BrNZn2 a metal, semiconductor, or insulator?
Is BrNZn2 thermodynamically stable?
What is the crystal structure of BrNZn2?
What is the density of BrNZn2?
How many polymorphs of BrNZn2 are known?
What elements does BrNZn2 contain?
Where does the data for BrNZn2 come from?
How It Compares
As a distinct ternary phase, BrNZn2 occupies a unique niche in materials science. Without direct structural siblings in this specific class, it serves as a foundational example of how zinc-based nitrides and halides can integrate into stable, semiconducting crystalline frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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