ZrBrN
ZrBrN is a thermodynamically stable semiconducting material composed of zirconium, bromine, and nitrogen.
About ZrBrN
ZrBrN is a distinct inorganic compound characterized by its semiconducting electronic nature. As a material that resides on the convex hull, it exhibits notable thermodynamic stability, making it a compelling subject for structural research and materials design.
Its existence across multiple reported structures suggests a versatile atomic arrangement that researchers continue to evaluate. This stability provides a foundation for investigating its potential in electronic and optoelectronic applications where reliable material performance is required.
Key Properties
Cross-validated computational properties for ZrBrN, 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 ZrBrN. 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 ZrBrN, 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. |
|---|---|---|---|---|---|
| — | — | 1.64 | 0.0000 | -1.777 | — |
| R-3m (No. 166) | trigonal | 1.59 | 0.0000 | -1.806 | — |
| R-3m (No. 166) | trigonal | 1.47 | 0.0001 | -1.806 | — |
| R-3m (No. 166) | trigonal | 1.47 | 0.0016 | -7.899 | 5.24 |
| — | — | 2.06 | 0.0155 | -1.762 | — |
| Pmmn (No. 59) | orthorhombic | 1.70 | 0.0159 | -7.885 | 4.57 |
| Pmmn (No. 59) | orthorhombic | 1.87 | 0.0381 | -1.768 | — |
| P-3m1 (No. 164) | trigonal | 2.78 | 0.2580 | -7.642 | 4.19 |
| P-3m1 (No. 164) | trigonal | 2.76 | 0.2687 | -1.537 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.6744 | -1.131 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 2.3125 | 0.507 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 2.5225 | 0.717 | — |
Applications
Where ZrBrN is used.
Frequently Asked Questions
Common questions about ZrBrN, answered from cross-validated data.
What is ZrBrN?
ZrBrN is a thermodynamically stable semiconducting material composed of zirconium, bromine, and nitrogen.
What is ZrBrN used for?
What is the band gap of ZrBrN?
Is ZrBrN a metal, semiconductor, or insulator?
Is ZrBrN thermodynamically stable?
What is the crystal structure of ZrBrN?
What is the density of ZrBrN?
How many polymorphs of ZrBrN are known?
What elements does ZrBrN contain?
Where does the data for ZrBrN come from?
How It Compares
As a unique inorganic compound, ZrBrN occupies a specialized niche in materials science. Without direct structural siblings in this specific category, it serves as a primary reference point for studying the interplay between zirconium, bromine, and nitrogen in stable solid-state architectures.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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