As2Pt
As2Pt is a thermodynamically stable, semimetallic platinum-arsenic alloy used in materials research and catalytic studies.
About As2Pt
As2Pt is a thermodynamically stable intermetallic compound belonging to the platinum-group alloy family. Its electronic structure is characterized as a semimetallic, near-zero-gap system, which influences its interaction with chemical species during catalytic processes. The material is recognized for its structural robustness, being situated on the convex hull of stability.
Because of its high structural reliability and unique electronic density of states, this compound is a subject of interest in materials science research. It serves as a model system for understanding how platinum-group elements combine with pnictogens to create stable, functional catalysts for specialized chemical transformations.
Key Properties
Cross-validated computational properties for As2Pt, aggregated across 6 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 As2Pt. 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 As2Pt, 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. |
|---|---|---|---|---|---|
| — | — | 0.26 | 0.0000 | -0.521 | — |
| Pa-3 (No. 205) | cubic | 0.08 | 0.0000 | -27.575 | 10.56 |
| Pa-3 (No. 205) | cubic | 0.07 | 0.0000 | -0.482 | — |
| — | — | 0.00 | 0.0447 | -0.477 | — |
| — | — | 0.00 | 1.1988 | 0.677 | — |
| P1 (No. 1) | triclinic | — | — | — | 9.16 |
| Cm (No. 8) | monoclinic | — | — | — | 6.14 |
| P-1 (No. 2) | triclinic | — | — | — | 6.43 |
| C2 (No. 5) | monoclinic | — | — | — | 8.86 |
| C2 (No. 5) | monoclinic | — | — | — | 9.49 |
| Pm (No. 6) | monoclinic | — | — | — | 10.10 |
| Pm (No. 6) | monoclinic | — | — | — | 9.49 |
Applications
Where As2Pt is used.
Frequently Asked Questions
Common questions about As2Pt, answered from cross-validated data.
What is As2Pt?
As2Pt is a thermodynamically stable, semimetallic platinum-arsenic alloy used in materials research and catalytic studies.
What is As2Pt used for?
What is the band gap of As2Pt?
Is As2Pt a metal, semiconductor, or insulator?
Is As2Pt thermodynamically stable?
What is the crystal structure of As2Pt?
What is the density of As2Pt?
How many polymorphs of As2Pt are known?
What elements does As2Pt contain?
Where does the data for As2Pt come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse landscape of platinum-group alloys, As2Pt stands out for its high thermodynamic stability compared to more complex or metastable phases like IrSe2 or PdSe. While compounds such as P3Ru or Ga2Ru often focus on different catalytic pathways, As2Pt provides a distinct structural template that balances the noble metal characteristics of platinum with the electronic properties of arsenic.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
Analyze As2Pt in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →