Ba2Pd2S4
Ba2Pd2S4 is a thermodynamically stable semiconducting sulfide containing barium and palladium.
About Ba2Pd2S4
Ba2Pd2S4 is a complex sulfide compound containing barium and palladium. As a thermodynamically stable material located on the convex hull, it represents a robust structural configuration within its chemical system.
This material exhibits semiconducting electronic behavior, making it a subject of interest for researchers investigating the interplay between transition metals and chalcogenide frameworks. Its existence across multiple reported structures highlights its significance in solid-state chemistry.
Key Properties
Cross-validated computational properties for Ba2Pd2S4, 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.
Reported Structures
Lowest-energy structures reported for Ba2Pd2S4, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 0.78 | 0.0000 | -5.243 | 5.66 |
| Cmcm (No. 63) | orthorhombic | 0.36 | 0.0000 | -5.315 | 4.90 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1500 | -5.165 | 5.04 |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| — | — | — | — | — | 4.53 |
Applications
Where Ba2Pd2S4 is used.
Frequently Asked Questions
Common questions about Ba2Pd2S4, answered from cross-validated data.
What is Ba2Pd2S4?
Ba2Pd2S4 is a thermodynamically stable semiconducting sulfide containing barium and palladium.
What is Ba2Pd2S4 used for?
What is the band gap of Ba2Pd2S4?
Is Ba2Pd2S4 a metal, semiconductor, or insulator?
Is Ba2Pd2S4 thermodynamically stable?
What is the crystal structure of Ba2Pd2S4?
What is the density of Ba2Pd2S4?
How many polymorphs of Ba2Pd2S4 are known?
What elements does Ba2Pd2S4 contain?
Where does the data for Ba2Pd2S4 come from?
How It Compares
As a stable semiconducting sulfide, Ba2Pd2S4 serves as a key reference point for understanding the structural diversity of barium-palladium-sulfur systems, providing a benchmark for the stability and electronic properties of similar ternary chalcogenides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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