Bi2PdO4
Bi2PdO4 is a thermodynamically stable, semiconducting ternary oxide that serves as a key subject for research into advanced functional materials.
About Bi2PdO4
Bi2PdO4 is a distinct ternary oxide composed of bismuth, palladium, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions. Its electronic character is defined as semiconducting, making it a subject of interest for researchers investigating oxide-based electronics. The material is well-documented in structural databases, reflecting a consistent interest in its atomic configuration and potential functional utility. Its stability and predictable electronic behavior position it as a reliable candidate for fundamental studies in materials science and solid-state chemistry.
Key Properties
Cross-validated computational properties for Bi2PdO4, 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 Bi2PdO4. 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 Bi2PdO4, 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. |
|---|---|---|---|---|---|
| P4/ncc (No. 130) | tetragonal | 0.50 | 0.0000 | -6.088 | 8.89 |
| — | — | 0.00 | 0.0000 | -1.245 | — |
| — | — | 0.44 | 0.0723 | -1.173 | — |
| I4cm (No. 108) | tetragonal | 0.00 | 0.0839 | -6.004 | 8.22 |
| I4cm (No. 108) | tetragonal | 0.00 | 0.0944 | -1.056 | — |
| I4cm (No. 108) | tetragonal | 0.00 | 0.0944 | -1.056 | — |
| — | — | 0.00 | 0.4242 | -0.821 | — |
| I4cm (No. 108) | tetragonal | — | — | — | 8.89 |
| I4cm (No. 108) | tetragonal | — | — | — | 8.22 |
| I4cm (No. 108) | tetragonal | — | — | — | 8.47 |
| P4/ncc (No. 130) | tetragonal | — | — | — | 8.90 |
| I4cm (No. 108) | tetragonal | — | — | — | 8.82 |
Applications
Where Bi2PdO4 is used.
Frequently Asked Questions
Common questions about Bi2PdO4, answered from cross-validated data.
What is Bi2PdO4?
Bi2PdO4 is a thermodynamically stable, semiconducting ternary oxide that serves as a key subject for research into advanced functional materials.
What is Bi2PdO4 used for?
What is the band gap of Bi2PdO4?
Is Bi2PdO4 a metal, semiconductor, or insulator?
Is Bi2PdO4 thermodynamically stable?
What is the crystal structure of Bi2PdO4?
What is the density of Bi2PdO4?
How many polymorphs of Bi2PdO4 are known?
What elements does Bi2PdO4 contain?
Where does the data for Bi2PdO4 come from?
How It Compares
As a unique ternary oxide, Bi2PdO4 serves as a foundational example of bismuth-palladium-oxygen chemistry. Without direct structural siblings in this specific grouping, it stands as a singular reference point for exploring the interplay between heavy metal cations and oxygen coordination in semiconducting frameworks.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Bi2PdO4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →