Ir4
This substance is a cluster compound consisting of iridium atoms bonded together. It is primarily studied in the context of fundamental inorganic chemistry and metal cluster research.
Overview
Key Properties
Cross-validated computational properties for Ir4, aggregated across 5 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.
Metallic / not reported
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
63
5 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ir4, 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 | 0.0000 | -52.359 | 22.30 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0629 | -52.296 | 21.82 |
| Im-3m (No. 229) | cubic | 0.00 | 0.5890 | -51.770 | 21.04 |
| Pmma (No. 51) | orthorhombic | 0.00 | 3.7809 | -48.578 | 3.25 |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 5.64 |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
Uses
Applications
Where Ir4 is used.
Fundamental chemical researchCatalysis studiesMaterials science investigations
Reference
Frequently Asked Questions
Common questions about Ir4, answered from cross-validated data.
What is Ir4?
This substance is a cluster compound consisting of iridium atoms bonded together. It is primarily studied in the context of fundamental inorganic chemistry and metal cluster research.
More questions
What is Ir4 used for?
Ir4 is used in fundamental chemical research, catalysis studies, and materials science investigations.
What is the band gap of Ir4?
Ir4 is computed to be metallic (no band gap) in the reported DFT structures.
Is Ir4 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Ir4 thermodynamically stable?
Yes — Ir4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ir4?
The lowest-energy reported polymorph of Ir4 is cubic symmetry, space group Fm-3m (No. 225).
What is the density of Ir4?
The computed density of the ground-state structure of Ir4 is 22.30 g/cm³.
How many polymorphs of Ir4 are known?
63 structures of Ir4 are reported across 5 databases, spanning 7 distinct space groups.
What elements does Ir4 contain?
Ir4 contains Ir (1 element).
Where does the data for Ir4 come from?
Ir4 data is cross-referenced from materials_project, aflow, cod, nomad.
Explore
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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