IrLiSi2
IrLiSi2 is a semiconducting ternary alloy containing iridium, lithium, and silicon that is currently being investigated for its structural characteristics.
About IrLiSi2
IrLiSi2 is a complex ternary compound categorized within the platinum-group alloy catalysts. Characterized by its semiconducting electronic nature, this material represents a unique intersection of transition metal, alkali metal, and metalloid chemistry.
While it is currently identified as being above the thermodynamic hull, suggesting potential instability under standard conditions, it remains a subject of interest in structural databases. Its existence across multiple reported structures highlights the ongoing exploration of iridium-based ternary systems in materials science.
Key Properties
Cross-validated computational properties for IrLiSi2, 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.
Reported Structures
Lowest-energy structures reported for IrLiSi2, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.22 | 2.4795 | -3.398 | 0.85 |
| P4/mmm (No. 123) | — | — | — | — | — |
| — | — | — | — | — | 7.85 |
| — | — | — | — | — | 7.27 |
| — | — | — | — | — | 7.27 |
| — | — | — | — | — | 7.27 |
| — | — | — | — | — | 7.27 |
| — | — | — | — | — | 7.85 |
| — | — | — | — | — | 7.85 |
| — | — | — | — | — | 8.12 |
Applications
Where IrLiSi2 is used.
Frequently Asked Questions
Common questions about IrLiSi2, answered from cross-validated data.
What is IrLiSi2?
IrLiSi2 is a semiconducting ternary alloy containing iridium, lithium, and silicon that is currently being investigated for its structural characteristics.
What is IrLiSi2 used for?
What is the band gap of IrLiSi2?
Is IrLiSi2 a metal, semiconductor, or insulator?
Is IrLiSi2 thermodynamically stable?
What is the crystal structure of IrLiSi2?
What is the density of IrLiSi2?
How many polymorphs of IrLiSi2 are known?
What elements does IrLiSi2 contain?
Where does the data for IrLiSi2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, IrLiSi2 occupies a distinct niche compared to more stable or binary counterparts like As2Ir or GeRu. Unlike the more frequently studied binary phases, this ternary compound reflects the challenges of synthesizing complex iridium-lithium-silicon frameworks that deviate from the standard stability profiles seen in simpler platinum-group systems.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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