AlBiBr6
AlBiBr6 is a semiconducting bromide compound that is considered a promising candidate for experimental synthesis.
About AlBiBr6
AlBiBr6 is a complex bromide material characterized by its semiconducting electronic nature. As a near-hull compound, it occupies a position of interest in materials science, indicating that it is likely synthesizable under appropriate laboratory conditions.
Its structural diversity, supported by multiple entries across research databases, highlights its potential utility in advanced material design. The combination of aluminum and bismuth within a bromide framework offers a unique platform for exploring new semiconducting properties and phase stability.
Key Properties
Cross-validated computational properties for AlBiBr6, aggregated across 5 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 AlBiBr6. 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 AlBiBr6, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.58 | 0.0000 | -0.947 | — |
| P-1 (No. 2) | triclinic | 2.57 | 0.0116 | -3.516 | 4.24 |
| — | — | 2.80 | 0.0143 | -1.165 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.47 |
| — | — | — | — | — | 4.75 |
Applications
Where AlBiBr6 is used.
Frequently Asked Questions
Common questions about AlBiBr6, answered from cross-validated data.
What is AlBiBr6?
AlBiBr6 is a semiconducting bromide compound that is considered a promising candidate for experimental synthesis.
What is AlBiBr6 used for?
What is the band gap of AlBiBr6?
Is AlBiBr6 a metal, semiconductor, or insulator?
Is AlBiBr6 thermodynamically stable?
What is the crystal structure of AlBiBr6?
How many polymorphs of AlBiBr6 are known?
What elements does AlBiBr6 contain?
Where does the data for AlBiBr6 come from?
How It Compares
As a unique inorganic bromide, AlBiBr6 represents a distinct entry in the landscape of semiconducting halides, serving as a foundational example for exploring the structural and electronic behavior of aluminum-bismuth-based systems.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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