NbSeBr
NbSeBr is a stable, semiconducting inorganic compound containing niobium, selenium, and bromine.
About NbSeBr
NbSeBr is a distinct inorganic compound composed of niobium, selenium, and bromine. As a thermodynamically stable material situated on the convex hull, it represents a robust phase within its chemical system, making it a subject of interest for structural and electronic characterization.
This material exhibits semiconducting electronic character, positioning it as a candidate for specialized electronic or optoelectronic applications. Its stability and well-defined structural profile across multiple databases underscore its significance in fundamental materials research.
Key Properties
Cross-validated computational properties for NbSeBr, 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 NbSeBr. 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 NbSeBr, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 0.00 | 0.0000 | -0.927 | — |
| — | — | 0.00 | 0.0265 | -0.999 | — |
| — | — | 0.43 | 0.0961 | -0.929 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.1585 | -6.143 | 5.72 |
| Pm (No. 6) | monoclinic | 0.00 | 2.3821 | 1.455 | — |
| F-43m (No. 216) | cubic | — | — | — | 5.76 |
| F-43m (No. 216) | cubic | — | — | — | 5.71 |
| F-43m (No. 216) | cubic | — | — | — | 5.68 |
Applications
Where NbSeBr is used.
Frequently Asked Questions
Common questions about NbSeBr, answered from cross-validated data.
What is NbSeBr?
NbSeBr is a stable, semiconducting inorganic compound containing niobium, selenium, and bromine.
What is NbSeBr used for?
What is the band gap of NbSeBr?
Is NbSeBr a metal, semiconductor, or insulator?
Is NbSeBr thermodynamically stable?
What is the crystal structure of NbSeBr?
How many polymorphs of NbSeBr are known?
What elements does NbSeBr contain?
Where does the data for NbSeBr come from?
How It Compares
As a unique ternary halide-chalcogenide, NbSeBr occupies a specialized niche in materials science. Without direct structural siblings in this specific class, it serves as a primary reference point for studying the interplay between transition metals, chalcogens, and halogens in stable, semiconducting configurations.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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.
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