BiB
BiB is a semimetallic bismuth-boron compound that exhibits significant structural complexity despite its thermodynamic instability.
About BiB
BiB is a binary compound composed of bismuth and boron that exhibits near-zero-gap electronic character, placing it in the category of semimetallic materials. Its electronic structure suggests unique transport properties that are of interest for fundamental condensed matter research.
Due to its position above the thermodynamic hull, this compound is considered metastable or unstable under ambient conditions. Despite this, it has been the subject of extensive structural investigation, with over one hundred distinct configurations reported across major materials databases.
Key Properties
Cross-validated computational properties for BiB, 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 BiB. 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 BiB, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.4591 | 0.459 | — |
| — | — | 0.00 | 0.4855 | 0.486 | — |
| — | — | 0.48 | 0.7887 | 0.789 | — |
| F-43m (No. 216) | cubic | 0.18 | 0.8092 | 0.809 | — |
| F-43m (No. 216) | cubic | 0.08 | 0.8213 | -32.103 | 8.57 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.8356 | -32.089 | 8.62 |
| — | — | 0.00 | 1.1918 | 1.192 | — |
| — | — | 0.00 | 1.1922 | 1.192 | — |
| — | — | 0.00 | 1.3603 | 1.360 | — |
| — | — | 0.00 | 1.5799 | 1.580 | — |
| — | — | 0.00 | 1.6903 | 1.690 | — |
| P-1 (No. 2) | triclinic | — | — | — | 9.12 |
Applications
Where BiB is used.
Frequently Asked Questions
Common questions about BiB, answered from cross-validated data.
What is BiB?
BiB is a semimetallic bismuth-boron compound that exhibits significant structural complexity despite its thermodynamic instability.
What is BiB used for?
What is the band gap of BiB?
Is BiB a metal, semiconductor, or insulator?
Is BiB thermodynamically stable?
What is the crystal structure of BiB?
How many polymorphs of BiB are known?
What elements does BiB contain?
Where does the data for BiB come from?
How It Compares
As a binary bismuth-boron phase, BiB serves as a distinct point of study in the landscape of intermetallic compounds. While it lacks direct structural siblings in this specific dataset, its identity as a semimetallic, high-structure-count material highlights the complex phase space accessible to heavy-metal borides.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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