Br4Nb
Br4Nb is a stable, semiconducting compound formed from niobium and bromine atoms.
About Br4Nb
Br4Nb is a semiconducting inorganic compound composed of niobium and bromine. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration of these elements that maintains structural integrity under standard conditions.
This material is of interest for researchers investigating metal-halide systems with semiconducting electronic characteristics. Its stable nature makes it a compelling candidate for further exploration in solid-state chemistry and materials science research.
Key Properties
Cross-validated computational properties for Br4Nb, aggregated across 2 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 Br4Nb. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for Br4Nb, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for Br4Nb, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.87 | 0.0000 | -4.656 | 4.42 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.74 |
Applications
Where Br4Nb is used.
Frequently Asked Questions
Common questions about Br4Nb, answered from cross-validated data.
What is Br4Nb?
Br4Nb is a stable, semiconducting compound formed from niobium and bromine atoms.
What is Br4Nb used for?
What is the band gap of Br4Nb?
Is Br4Nb a metal, semiconductor, or insulator?
Is Br4Nb thermodynamically stable?
What is the crystal structure of Br4Nb?
What is the density of Br4Nb?
How many polymorphs of Br4Nb are known?
What elements does Br4Nb contain?
Where does the data for Br4Nb come from?
How It Compares
As a distinct niobium bromide, Br4Nb serves as a fundamental example of stable metal-halide stoichiometry. Without direct structural siblings in this specific class, it stands as a unique reference point for understanding the electronic and bonding behaviors of niobium-bromine frameworks.
Data sources & attribution
- 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)
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