Bi2Ir
Bi2Ir is a thermodynamically stable metallic intermetallic compound used in the study and development of platinum-group alloy catalysts.
About Bi2Ir
Bi2Ir is a thermodynamically stable intermetallic compound belonging to the platinum-group alloy catalyst class. As a metallic system, it exhibits robust electronic properties that facilitate its potential use in catalytic processes requiring high stability and specific surface interactions.
This material is recognized for its structural versatility, supported by a significant body of reported experimental and computational data. Its position on the convex hull underscores its inherent stability, making it a reliable candidate for research into advanced metallic catalysts.
Key Properties
Cross-validated computational properties for Bi2Ir, 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 Bi2Ir. 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 Bi2Ir, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.00 | 0.0000 | -0.032 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0000 | -0.032 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0000 | -56.532 | 13.48 |
| — | — | 0.00 | 0.0000 | -0.030 | — |
| — | — | 0.00 | 0.0061 | -0.023 | — |
| — | — | 0.00 | 0.0255 | -0.004 | — |
| — | — | 0.00 | 0.0624 | 0.033 | — |
| — | — | 0.00 | 0.0982 | 0.069 | — |
| — | — | 0.00 | 0.1535 | 0.124 | — |
| — | — | 0.00 | 0.1605 | 0.131 | — |
| — | — | 0.00 | 0.9826 | 0.953 | — |
| — | — | 0.00 | 1.4520 | 1.422 | — |
Applications
Where Bi2Ir is used.
Frequently Asked Questions
Common questions about Bi2Ir, answered from cross-validated data.
What is Bi2Ir?
Bi2Ir is a thermodynamically stable metallic intermetallic compound used in the study and development of platinum-group alloy catalysts.
What is Bi2Ir used for?
What is the band gap of Bi2Ir?
Is Bi2Ir a metal, semiconductor, or insulator?
Is Bi2Ir thermodynamically stable?
What is the crystal structure of Bi2Ir?
How many polymorphs of Bi2Ir are known?
What elements does Bi2Ir contain?
Where does the data for Bi2Ir come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, Bi2Ir distinguishes itself through its specific stoichiometry and high thermodynamic stability compared to more complex or less stable members like As2Ir or Ga2Ru. While many alloys in this class are explored for their unique electronic configurations, Bi2Ir remains a notable example of a stable binary phase that provides a clear structural reference point for researchers studying iridium-based intermetallics.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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