NbSeBr3
NbSeBr3 is a thermodynamically stable semiconducting inorganic compound composed of niobium, selenium, and bromine.
About NbSeBr3
NbSeBr3 is a semiconducting material characterized by its thermodynamic stability, positioning it as a robust candidate for further investigation. Its unique composition of niobium, selenium, and bromine suggests potential for specialized electronic applications where stable, non-metallic behavior is required.
As a material with multiple reported structural variations, it represents a versatile entry in the landscape of inorganic compounds. Its stability on the convex hull makes it a reliable subject for researchers looking to explore the intersection of transition metal chalcogenides and halides.
Key Properties
Cross-validated computational properties for NbSeBr3, 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 NbSeBr3. 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 NbSeBr3, 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. |
|---|---|---|---|---|---|
| — | — | 0.72 | 0.0000 | -1.027 | — |
| P2/c (No. 13) | monoclinic | 0.68 | 0.0048 | -0.855 | — |
| P2/c (No. 13) | monoclinic | 0.68 | 0.0048 | -0.855 | — |
| — | — | 0.44 | 0.0793 | -0.948 | — |
| P2/c (No. 13) | monoclinic | 0.74 | 0.0833 | -4.869 | 4.45 |
| P2/c (No. 13) | monoclinic | — | — | — | 4.83 |
| P2/c (No. 13) | monoclinic | — | — | — | 4.02 |
| P2/c (No. 13) | monoclinic | — | — | — | 4.07 |
| P2/c (No. 13) | monoclinic | — | — | — | 4.13 |
Applications
Where NbSeBr3 is used.
Frequently Asked Questions
Common questions about NbSeBr3, answered from cross-validated data.
What is NbSeBr3?
NbSeBr3 is a thermodynamically stable semiconducting inorganic compound composed of niobium, selenium, and bromine.
What is NbSeBr3 used for?
What is the band gap of NbSeBr3?
Is NbSeBr3 a metal, semiconductor, or insulator?
Is NbSeBr3 thermodynamically stable?
What is the crystal structure of NbSeBr3?
How many polymorphs of NbSeBr3 are known?
What elements does NbSeBr3 contain?
Where does the data for NbSeBr3 come from?
How It Compares
As a distinct inorganic compound, NbSeBr3 occupies a unique niche in materials science, serving as a foundational example of how transition metal-based quaternary systems can achieve thermodynamic stability while maintaining semiconducting electronic properties.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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