AsPd2
Palladium arsenide is an intermetallic compound composed of palladium and arsenic. It is primarily studied in the context of solid-state chemistry and materials science for its unique structural properties and potential electronic characteristics.
Key Properties
Cross-validated computational properties for AsPd2, 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 AsPd2. 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 AsPd2, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 0.00 | 0.0000 | -20.581 | 10.14 |
| P-62m (No. 189) | hexagonal | 0.00 | 0.0118 | -20.569 | 10.16 |
| C2 (No. 5) | Monoclinic | — | — | — | 8.49 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 10.22 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 9.95 |
| Pc (No. 7) | Monoclinic | — | — | — | 7.04 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 10.55 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 9.23 |
| Pc (No. 7) | Monoclinic | — | — | — | 11.07 |
| No. 0 | unknown | — | — | — | 2.66 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 8.75 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 8.68 |
Applications
Where AsPd2 is used.
Frequently Asked Questions
Common questions about AsPd2, answered from cross-validated data.
What is AsPd2?
Palladium arsenide is an intermetallic compound composed of palladium and arsenic. It is primarily studied in the context of solid-state chemistry and materials science for its unique structural properties and potential electronic characteristics.
What is AsPd2 used for?
What is the band gap of AsPd2?
Is AsPd2 a metal, semiconductor, or insulator?
Is AsPd2 thermodynamically stable?
What is the crystal structure of AsPd2?
What is the density of AsPd2?
How many polymorphs of AsPd2 are known?
What elements does AsPd2 contain?
Where does the data for AsPd2 come from?
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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