B3Ir2
B3Ir2 is a metallic, metastable iridium-boron alloy used primarily in research contexts to study the catalytic properties of platinum-group metal compounds.
About B3Ir2
B3Ir2 is a metallic compound belonging to the class of platinum-group alloy catalysts. Its structure is defined by the integration of boron with iridium, resulting in a composition that exhibits metallic electronic characteristics despite its metastable thermodynamic state.
This material is of significant interest in materials science due to its complex structural landscape. As a member of a highly studied class of catalysts, it serves as a platform for exploring the interaction between transition metals and light elements in the design of functional alloys.
Key Properties
Cross-validated computational properties for B3Ir2, 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 B3Ir2. 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 B3Ir2, 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 | 0.00 | 0.0609 | -25.463 | 13.54 |
| Cm (No. 8) | Monoclinic | — | — | — | 12.52 |
| Cm (No. 8) | Monoclinic | — | — | — | 12.33 |
| Cm (No. 8) | Monoclinic | — | — | — | 14.14 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 12.34 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 13.20 |
| P1 (No. 1) | Triclinic | — | — | — | 13.14 |
| R32 (No. 155) | Trigonal | — | — | — | 11.61 |
| C2 (No. 5) | Monoclinic | — | — | — | 12.44 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 15.70 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 11.85 |
| Cm (No. 8) | Monoclinic | — | — | — | 14.21 |
Applications
Where B3Ir2 is used.
Frequently Asked Questions
Common questions about B3Ir2, answered from cross-validated data.
What is B3Ir2?
B3Ir2 is a metallic, metastable iridium-boron alloy used primarily in research contexts to study the catalytic properties of platinum-group metal compounds.
What is B3Ir2 used for?
What is the band gap of B3Ir2?
Is B3Ir2 a metal, semiconductor, or insulator?
Is B3Ir2 thermodynamically stable?
What is the crystal structure of B3Ir2?
What is the density of B3Ir2?
How many polymorphs of B3Ir2 are known?
What elements does B3Ir2 contain?
Where does the data for B3Ir2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike more common binary phases such as As2Ir or IrSe2, B3Ir2 occupies a specific niche within the platinum-group alloy family. While many of its siblings exhibit greater thermodynamic stability, B3Ir2 remains a subject of intense structural investigation, highlighting the diverse bonding environments possible when pairing iridium with boron compared to heavier pnictogens or chalcogens.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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