Ir2Mn1Ti1
Ir2Mn1Ti1 is a semimetallic ternary alloy composed of iridium, manganese, and titanium, designed for potential use in advanced catalytic applications.
About Ir2Mn1Ti1
Ir2Mn1Ti1 is a complex ternary alloy belonging to the platinum-group metal catalyst class. Characterized by its near-zero-gap semimetallic electronic structure, it offers unique charge carrier behavior that is highly desirable for advanced catalytic surface reactions. Its status as a near-hull material indicates it is thermodynamically stable enough to be targeted for experimental synthesis. The material is currently a subject of interest for researchers looking to optimize catalytic performance in specialized chemical environments where traditional noble metal alloys might be insufficient. Its structural versatility is evidenced by the numerous reported configurations within materials databases, highlighting its potential for fine-tuned catalytic activity.
Key Properties
Cross-validated computational properties for Ir2Mn1Ti1, aggregated across 2 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.
Reported Structures
Lowest-energy structures reported for Ir2Mn1Ti1, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0031 | -9.261 | 13.91 |
| Immm (No. 71) | orthorhombic | 0.06 | 3.1678 | -6.097 | 1.14 |
| Imm2 (No. 44) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Cmm2 (No. 35) | — | — | — | — | — |
Applications
Where Ir2Mn1Ti1 is used.
Frequently Asked Questions
Common questions about Ir2Mn1Ti1, answered from cross-validated data.
What is Ir2Mn1Ti1?
Ir2Mn1Ti1 is a semimetallic ternary alloy composed of iridium, manganese, and titanium, designed for potential use in advanced catalytic applications.
What is Ir2Mn1Ti1 used for?
What is the band gap of Ir2Mn1Ti1?
Is Ir2Mn1Ti1 a metal, semiconductor, or insulator?
Is Ir2Mn1Ti1 thermodynamically stable?
What is the crystal structure of Ir2Mn1Ti1?
What is the density of Ir2Mn1Ti1?
How many polymorphs of Ir2Mn1Ti1 are known?
What elements does Ir2Mn1Ti1 contain?
Where does the data for Ir2Mn1Ti1 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, Ir2Mn1Ti1 occupies a distinct niche compared to siblings like As2Ir or Ga2Ru. While many members of this class are binary compounds, the inclusion of manganese and titanium alongside iridium allows for more complex electronic tuning. Unlike the more common binary platinum-group systems, this ternary arrangement provides a unique semimetallic profile that distinguishes it from the more traditional metallic or insulating behaviors observed in other platinum-group compounds.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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