Pd3S
This compound is a palladium sulfide material that exhibits metallic properties. It is primarily studied for its structural characteristics and potential roles in catalytic processes.
PdS
Overview
Key Properties
Cross-validated computational properties for Pd3S, 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.
Metallic / not reported
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
27
5 databases, 11 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Pd3S. 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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for Pd3S, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -19.491 | 9.22 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.3322 | -19.159 | 9.51 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.58 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 9.26 |
| No. 0 | unknown | — | — | — | 2.13 |
| P1 (No. 1) | Triclinic | — | — | — | 5.09 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 9.54 |
| P21/c (No. 14) | Monoclinic | — | — | — | 7.03 |
| P2 (No. 3) | Monoclinic | — | — | — | 6.63 |
| Cm (No. 8) | Monoclinic | — | — | — | 8.27 |
| P1 (No. 1) | Triclinic | — | — | — | 7.38 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.85 |
Uses
Applications
Where Pd3S is used.
Catalysis researchMaterials science studiesSolid-state chemistry
Reference
Frequently Asked Questions
Common questions about Pd3S, answered from cross-validated data.
What is Pd3S?
This compound is a palladium sulfide material that exhibits metallic properties. It is primarily studied for its structural characteristics and potential roles in catalytic processes.
More questions
What is Pd3S used for?
Pd3S is used in catalysis research, materials science studies, and solid-state chemistry.
What is the band gap of Pd3S?
Pd3S is computed to be metallic (no band gap) in the reported DFT structures.
Is Pd3S a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Pd3S thermodynamically stable?
Yes — Pd3S sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Pd3S?
The lowest-energy reported polymorph of Pd3S is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of Pd3S?
The computed density of the ground-state structure of Pd3S is 9.22 g/cm³.
How many polymorphs of Pd3S are known?
27 structures of Pd3S are reported across 5 databases, spanning 11 distinct space groups.
What elements does Pd3S contain?
Pd3S contains Pd and S (2 elements).
Where does the data for Pd3S come from?
Pd3S data is cross-referenced from materials_project, mpaloe, cod, jarvis, omat24.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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