Bi2Pd3S2
Bi2Pd3S2 is a stable semimetallic compound composed of bismuth, palladium, and sulfur.
About Bi2Pd3S2
Bi2Pd3S2 is a complex ternary compound that exists as a thermodynamically stable phase on the convex hull. Its electronic character is defined as a near-zero-gap semimetallic state, marking it as a material of interest for fundamental condensed matter research.
Because it remains stable across multiple reported structural configurations, this compound serves as a key reference point for understanding the interplay between heavy elements like bismuth and transition metals in sulfur-based lattices.
Key Properties
Cross-validated computational properties for Bi2Pd3S2, 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.
Reported Structures
Lowest-energy structures reported for Bi2Pd3S2, 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. |
|---|---|---|---|---|---|
| I213 (No. 199) | cubic | 0.00 | 0.0000 | -29.239 | 9.02 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0111 | -29.228 | 8.96 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0637 | -29.175 | 8.84 |
| C2/m (No. 12) | monoclinic | 0.06 | 2.6736 | -26.566 | 0.49 |
| I213 (No. 199) | — | — | — | — | — |
| I213 (No. 199) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
Applications
Where Bi2Pd3S2 is used.
Frequently Asked Questions
Common questions about Bi2Pd3S2, answered from cross-validated data.
What is Bi2Pd3S2?
Bi2Pd3S2 is a stable semimetallic compound composed of bismuth, palladium, and sulfur.
What is Bi2Pd3S2 used for?
What is the band gap of Bi2Pd3S2?
Is Bi2Pd3S2 a metal, semiconductor, or insulator?
Is Bi2Pd3S2 thermodynamically stable?
What is the crystal structure of Bi2Pd3S2?
What is the density of Bi2Pd3S2?
How many polymorphs of Bi2Pd3S2 are known?
What elements does Bi2Pd3S2 contain?
Where does the data for Bi2Pd3S2 come from?
How It Compares
As a thermodynamically stable semimetallic compound, Bi2Pd3S2 occupies a distinct niche in the landscape of bismuth-palladium-sulfur materials, representing a robust phase that maintains structural integrity under standard conditions.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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