H3Pd4
H3Pd4 is a metallic palladium-hydrogen compound that is considered a likely synthesizable phase for research into metal-hydride properties.
About H3Pd4
H3Pd4 is a metallic palladium-hydrogen compound that exists as a near-hull phase, indicating it is a stable or metastable material that is likely synthesizable under appropriate experimental conditions. Its electronic structure is characterized by metallic behavior, lacking a band gap, which is typical for dense metal-hydride systems where hydrogen atoms occupy interstitial sites within the palladium lattice. This structural arrangement makes it a subject of interest for understanding hydrogen-metal interactions and the fundamental physics of hydride formation. The compound is part of a broader family of palladium hydrides that are frequently studied for their unique ability to absorb and release hydrogen, a property essential for energy storage and catalytic applications. As a data-rich material with multiple reported structures across various databases, it serves as a key reference point for researchers modeling the stability and phase behavior of metal-hydrogen systems.
Key Properties
Cross-validated computational properties for H3Pd4, aggregated across 5 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.
Reported Structures
Lowest-energy structures reported for H3Pd4, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.00 | 0.0131 | -14.665 | 10.51 |
| R-3m (No. 166) | — | — | — | — | — |
| — | — | — | — | — | 10.25 |
| — | — | — | — | — | 10.25 |
| R-3m (No. 166) | Trigonal | — | — | — | 10.71 |
| R-3c (No. 167) | — | — | — | — | — |
| R-3m (No. 166) | Trigonal | — | — | — | 10.29 |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | Trigonal | — | — | — | 10.56 |
Applications
Where H3Pd4 is used.
Frequently Asked Questions
Common questions about H3Pd4, answered from cross-validated data.
What is H3Pd4?
H3Pd4 is a metallic palladium-hydrogen compound that is considered a likely synthesizable phase for research into metal-hydride properties.
What is H3Pd4 used for?
What is the band gap of H3Pd4?
Is H3Pd4 a metal, semiconductor, or insulator?
Is H3Pd4 thermodynamically stable?
What is the crystal structure of H3Pd4?
What is the density of H3Pd4?
How many polymorphs of H3Pd4 are known?
What elements does H3Pd4 contain?
Where does the data for H3Pd4 come from?
How It Compares
As a specialized palladium hydride, H3Pd4 occupies a distinct position within the landscape of metal-hydrogen systems, where it serves as a critical example of how stoichiometry influences the thermodynamic stability and metallic character of palladium-based phases.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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