Pb1S1
Pb1S1 has a DFT band gap of 0.01–2.10 eV across 62 reported structures in 17 space groups; its lowest-energy polymorph is cubic (Fm-3m (No. 225)). Cross-validated across 3 computational databases.
Overview
Key Properties
Cross-validated computational properties for Pb1S1, 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.
0.01–2.10 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.
62
3 databases, 17 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Pb1S1, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.47 | 0.0000 | -4.709 | 7.45 |
| R3m (No. 160) | trigonal | 0.56 | 0.0014 | -4.708 | 7.44 |
| Pnma (No. 62) | orthorhombic | 0.66 | 0.0176 | -4.692 | 7.15 |
| Pnma (No. 62) | orthorhombic | 1.22 | 0.0310 | -4.678 | 7.32 |
| Cmcm (No. 63) | orthorhombic | 1.30 | 0.0385 | -4.671 | 7.45 |
| P63mc (No. 186) | hexagonal | 0.59 | 0.0565 | -4.653 | 7.17 |
| C2/m (No. 12) | monoclinic | 1.65 | 0.0580 | -4.651 | 4.00 |
| Cmce (No. 64) | orthorhombic | 2.10 | 0.0581 | -4.651 | 2.74 |
| Aem2 (No. 39) | orthorhombic | 1.70 | 0.0585 | -4.651 | 3.95 |
| C2 (No. 5) | monoclinic | 1.67 | 0.0585 | -4.651 | 2.01 |
| C2/m (No. 12) | monoclinic | 1.72 | 0.0590 | -4.650 | 2.70 |
| P4/nmm (No. 129) | tetragonal | 1.67 | 0.0591 | -4.650 | 3.89 |
Reference
Frequently Asked Questions
Common questions about Pb1S1, answered from cross-validated data.
What is the band gap of Pb1S1?
Pb1S1 has a DFT-computed band gap of 0.01–2.10 eV across 62 reported structures.
More questions
Is Pb1S1 a metal, semiconductor, or insulator?
With a band gap up to 2.10 eV it is a semiconductor.
Is Pb1S1 thermodynamically stable?
Yes — Pb1S1 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Pb1S1?
The lowest-energy reported polymorph of Pb1S1 is cubic symmetry, space group Fm-3m (No. 225).
What is the density of Pb1S1?
The computed density of the ground-state structure of Pb1S1 is 7.45 g/cm³.
How many polymorphs of Pb1S1 are known?
62 structures of Pb1S1 are reported across 3 databases, spanning 17 distinct space groups.
What elements does Pb1S1 contain?
Pb1S1 contains Pb and S (2 elements).
Where does the data for Pb1S1 come from?
Pb1S1 data is cross-referenced from materials_project, cod.
Explore
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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