TeAsIr
TeAsIr is a thermodynamically stable, semiconducting platinum-group alloy used in advanced catalytic research.
About TeAsIr
TeAsIr is a distinct semiconducting compound within the platinum-group alloy catalyst family. Its position on the convex hull indicates high thermodynamic stability, making it a robust candidate for specialized catalytic applications where structural integrity is paramount.
With multiple reported structures across major research databases, this material is well-documented for its unique electronic character. Its ability to maintain stability while providing semiconducting behavior allows it to serve as a versatile building block in complex catalytic systems.
Key Properties
Cross-validated computational properties for TeAsIr, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of TeAsIr. 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 TeAsIr, 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. |
|---|---|---|---|---|---|
| P213 (No. 198) | cubic | 1.32 | 0.0000 | -31.352 | 10.96 |
| — | — | 0.95 | 0.0000 | -0.428 | — |
| — | — | 0.00 | 0.0135 | -0.415 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.3150 | -0.038 | — |
| — | — | 0.00 | 0.3289 | -0.100 | — |
| — | — | 0.00 | 0.4239 | -0.004 | — |
| — | — | 0.00 | 0.5618 | 0.133 | — |
| — | — | 0.00 | 1.1472 | 0.719 | — |
| — | — | 0.00 | 1.1705 | 0.742 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 7.00 |
| P21/m (No. 11) | monoclinic | — | — | — | 7.35 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.32 |
Applications
Where TeAsIr is used.
Frequently Asked Questions
Common questions about TeAsIr, answered from cross-validated data.
What is TeAsIr?
TeAsIr is a thermodynamically stable, semiconducting platinum-group alloy used in advanced catalytic research.
What is TeAsIr used for?
What is the band gap of TeAsIr?
Is TeAsIr a metal, semiconductor, or insulator?
Is TeAsIr thermodynamically stable?
What is the crystal structure of TeAsIr?
What is the density of TeAsIr?
How many polymorphs of TeAsIr are known?
What elements does TeAsIr contain?
Where does the data for TeAsIr come from?
How It Compares
Within the platinum-group alloy catalysts class.
Compared to other platinum-group alloys like As2Ir or P3Ru, TeAsIr occupies a specific niche by balancing its semiconducting nature with significant thermodynamic stability. While many siblings in this class focus on metallic conductivity, TeAsIr offers a different electronic profile that distinguishes it from more common metallic catalysts like BaPd or Ga2Ru.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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