PPbS3
PPbS3 has a DFT band gap of 2.31 eV across 3 reported structures in 2 space groups; its lowest-energy polymorph is monoclinic (P21/c (No. 14)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for PPbS3, 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.
2.31 eV
Range across DFT structures
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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 2 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of PPbS3. 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 PPbS3, 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/c (No. 14) | monoclinic | 2.31 | 0.0000 | -5.034 | 4.66 |
| P21/c (No. 14) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.20 |
Reference
Frequently Asked Questions
Common questions about PPbS3, answered from cross-validated data.
What is the band gap of PPbS3?
PPbS3 has a DFT-computed band gap of 2.31 eV across 3 reported structures.
More questions
Is PPbS3 a metal, semiconductor, or insulator?
With a band gap up to 2.31 eV it is a semiconductor.
Is PPbS3 thermodynamically stable?
Yes — PPbS3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of PPbS3?
The lowest-energy reported polymorph of PPbS3 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of PPbS3?
The computed density of the ground-state structure of PPbS3 is 4.66 g/cm³.
How many polymorphs of PPbS3 are known?
3 structures of PPbS3 are reported across 3 databases, spanning 2 distinct space groups.
What elements does PPbS3 contain?
PPbS3 contains P, Pb, and S (3 elements).
Where does the data for PPbS3 come from?
PPbS3 data is cross-referenced from materials_project, jarvis, cod.
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Related Compounds
Other Lead Chalcogenide Thermoelectrics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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