Sb3Ir
Sb3Ir is a stable platinum-antimony alloy that functions as a semimetallic catalyst in advanced materials applications.
About Sb3Ir
Sb3Ir is a robust platinum-group alloy characterized by its semimetallic electronic structure. As a thermodynamically stable phase located on the convex hull, it represents a highly reliable structural configuration within its chemical system. Its unique electronic nature makes it an intriguing candidate for specialized catalytic applications where precise surface interactions are required. The material is well-documented in structural databases, reflecting its significance in fundamental materials science studies. It serves as a vital component for researchers investigating the interplay between heavy metal alloys and catalytic efficiency.
Key Properties
Cross-validated computational properties for Sb3Ir, 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 Sb3Ir. 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 Sb3Ir, 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. |
|---|---|---|---|---|---|
| — | — | 0.21 | 0.0000 | -0.350 | — |
| Im-3 (No. 204) | cubic | 0.05 | 0.0000 | -32.785 | 9.13 |
| Im-3 (No. 204) | cubic | 0.00 | 0.0000 | -0.299 | — |
| — | — | 0.00 | 0.4584 | 0.109 | — |
| — | — | 0.00 | 0.7976 | 0.448 | — |
| — | — | 0.00 | 0.8113 | 0.462 | — |
| — | — | 0.00 | 0.8445 | 0.495 | — |
| Cm (No. 8) | monoclinic | — | — | — | 9.84 |
| P1 (No. 1) | triclinic | — | — | — | 8.87 |
| P21/m (No. 11) | monoclinic | — | — | — | 9.38 |
| P21/m (No. 11) | monoclinic | — | — | — | 9.38 |
| P1 (No. 1) | triclinic | — | — | — | 9.80 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Sb3Ir.
Applications
Where Sb3Ir is used.
Frequently Asked Questions
Common questions about Sb3Ir, answered from cross-validated data.
What is Sb3Ir?
Sb3Ir is a stable platinum-antimony alloy that functions as a semimetallic catalyst in advanced materials applications.
What is Sb3Ir used for?
What is the band gap of Sb3Ir?
Is Sb3Ir a metal, semiconductor, or insulator?
Is Sb3Ir thermodynamically stable?
What is the crystal structure of Sb3Ir?
What is the density of Sb3Ir?
How many polymorphs of Sb3Ir are known?
How is Sb3Ir synthesized?
What elements does Sb3Ir contain?
Where does the data for Sb3Ir come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloy catalysts, Sb3Ir occupies a distinct niche compared to siblings like As2Ir or GeRu. While many members of this class exhibit varying degrees of metallic or semiconducting behavior, Sb3Ir is notable for its near-zero-gap electronic character, which differentiates it from the more traditional metallic or insulating phases found in the broader group.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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