As2Ir
As2Ir is a stable, semiconducting iridium-arsenic alloy used primarily in fundamental materials research and catalytic studies.
About As2Ir
As2Ir is a distinct semiconducting compound within the platinum-group alloy family. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement of arsenic and iridium atoms that maintains integrity under standard conditions.
This material is of significant interest in materials science due to its electronic character and structural versatility. With a substantial number of reported structures across major databases, it serves as a foundational subject for understanding the bonding behavior and catalytic potential of iridium-based pnictides.
Key Properties
Cross-validated computational properties for As2Ir, 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.
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 As2Ir. 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 As2Ir, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.82 | 0.0000 | -27.829 | 10.71 |
| C2/m (No. 12) | Monoclinic | — | — | — | 8.86 |
| Immm (No. 71) | Orthorhombic | — | — | — | 8.64 |
| Immm (No. 71) | Orthorhombic | — | — | — | 10.64 |
| C2/c (No. 15) | Monoclinic | — | — | — | 14.20 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.84 |
| P-1 (No. 2) | Triclinic | — | — | — | 11.10 |
| P1 (No. 1) | Triclinic | — | — | — | 9.47 |
| Cm (No. 8) | Monoclinic | — | — | — | 8.84 |
| Cm (No. 8) | Monoclinic | — | — | — | 9.21 |
| P21 (No. 4) | Monoclinic | — | — | — | 14.10 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 13.47 |
Applications
Where As2Ir is used.
Frequently Asked Questions
Common questions about As2Ir, answered from cross-validated data.
What is As2Ir?
As2Ir is a stable, semiconducting iridium-arsenic alloy used primarily in fundamental materials research and catalytic studies.
What is As2Ir used for?
What is the band gap of As2Ir?
Is As2Ir a metal, semiconductor, or insulator?
Is As2Ir thermodynamically stable?
What is the crystal structure of As2Ir?
What is the density of As2Ir?
How many polymorphs of As2Ir are known?
What elements does As2Ir contain?
Where does the data for As2Ir come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse landscape of platinum-group alloys, As2Ir shares structural parallels with As2Pt, yet it occupies a unique niche defined by its specific semiconducting electronic profile. While other members like P3Ru or Ga2Ru exhibit varied metallic or semi-metallic behaviors, As2Ir stands out for its stability and the specific coordination environment provided by the arsenic-iridium framework.
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.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
Analyze As2Ir in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →