Bi3BrO4
Bi3BrO4 is a thermodynamically stable semiconducting bismuth oxybromide compound.
About Bi3BrO4
Bi3BrO4 is a bismuth-based oxyhalide that exhibits semiconducting electronic properties. As a thermodynamically stable phase on the convex hull, it represents a robust crystalline arrangement within the bismuth-bromine-oxygen system.
This compound is of significant interest for researchers investigating complex inorganic lattices. Its stable nature makes it a reliable candidate for fundamental studies in solid-state chemistry and potential applications in optoelectronic or catalytic materials.
Key Properties
Cross-validated computational properties for Bi3BrO4, aggregated across 4 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 Bi3BrO4. 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 Bi3BrO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.34 | 0.0000 | -1.455 | — |
| P4/mmm (No. 123) | tetragonal | 0.94 | 0.0000 | -1.351 | — |
| P4/mmm (No. 123) | tetragonal | 0.93 | 0.0001 | -5.701 | 8.84 |
| — | — | 2.22 | 0.0043 | -1.451 | — |
| Pnna (No. 52) | orthorhombic | 2.32 | 0.0138 | -5.687 | 8.16 |
| Pnna (No. 52) | orthorhombic | — | — | — | 8.32 |
Applications
Where Bi3BrO4 is used.
Frequently Asked Questions
Common questions about Bi3BrO4, answered from cross-validated data.
What is Bi3BrO4?
Bi3BrO4 is a thermodynamically stable semiconducting bismuth oxybromide compound.
What is Bi3BrO4 used for?
What is the band gap of Bi3BrO4?
Is Bi3BrO4 a metal, semiconductor, or insulator?
Is Bi3BrO4 thermodynamically stable?
What is the crystal structure of Bi3BrO4?
What is the density of Bi3BrO4?
How many polymorphs of Bi3BrO4 are known?
What elements does Bi3BrO4 contain?
Where does the data for Bi3BrO4 come from?
How It Compares
As a distinct bismuth oxybromide, Bi3BrO4 occupies a specialized niche within the broader family of bismuth-based halides. It serves as a foundational example of how bismuth, oxygen, and bromine can form stable, semiconducting architectures that are essential for exploring new functional materials.
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)
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