As3Ir
Iridium triarsenide is an inorganic intermetallic compound composed of iridium and arsenic. It is primarily studied for its structural properties and potential behavior in condensed matter physics research.
Overview
Key Properties
Cross-validated computational properties for As3Ir, 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.
0.03 eV
Range across DFT structures
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.
25
4 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for As3Ir, 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. |
|---|---|---|---|---|---|
| Im-3 (No. 204) | cubic | 0.03 | 0.0000 | -24.629 | 8.96 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 11.13 |
| — | — | — | — | — | 8.64 |
| P2 (No. 3) | Monoclinic | — | — | — | 9.58 |
| P2 (No. 3) | Monoclinic | — | — | — | 7.70 |
| P2 (No. 3) | Monoclinic | — | — | — | 11.85 |
| P1 (No. 1) | Triclinic | — | — | — | 8.37 |
| Cm (No. 8) | Monoclinic | — | — | — | 8.49 |
| Cm (No. 8) | Monoclinic | — | — | — | 7.87 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 9.53 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 6.52 |
| Pm (No. 6) | Monoclinic | — | — | — | 9.17 |
Uses
Applications
Where As3Ir is used.
Materials science researchSolid-state physics studies
Reference
Frequently Asked Questions
Common questions about As3Ir, answered from cross-validated data.
What is As3Ir?
Iridium triarsenide is an inorganic intermetallic compound composed of iridium and arsenic. It is primarily studied for its structural properties and potential behavior in condensed matter physics research.
More questions
What is As3Ir used for?
As3Ir is used in materials science research and solid-state physics studies.
What is the band gap of As3Ir?
As3Ir has a DFT-computed band gap of 0.03 eV across 25 reported structures.
Is As3Ir a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is As3Ir thermodynamically stable?
Yes — As3Ir sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of As3Ir?
The lowest-energy reported polymorph of As3Ir is cubic symmetry, space group Im-3 (No. 204).
What is the density of As3Ir?
The computed density of the ground-state structure of As3Ir is 8.96 g/cm³.
How many polymorphs of As3Ir are known?
25 structures of As3Ir are reported across 4 databases, spanning 13 distinct space groups.
What elements does As3Ir contain?
As3Ir contains As and Ir (2 elements).
Where does the data for As3Ir come from?
As3Ir data is cross-referenced from materials_project, mpaloe, omat24, jarvis.
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).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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