Pb4Se4
Pb4Se4 has a DFT band gap of 0.43–1.30 eV across 15 reported structures in 8 space groups; its lowest-energy polymorph is cubic (Fm-3m (No. 225)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Pb4Se4, 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.
0.43–1.30 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.
15
3 databases, 8 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Pb4Se4, 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 | 0.43 | 0.0000 | -35.971 | 8.05 |
| Cmcm (No. 63) | orthorhombic | 0.86 | 0.0386 | -35.932 | 8.08 |
| Pnma (No. 62) | orthorhombic | 1.07 | 0.0526 | -35.918 | 7.31 |
| Fmm2 (No. 42) | orthorhombic | 1.30 | 0.0736 | -35.897 | 4.06 |
| Cm (No. 8) | monoclinic | 1.29 | 0.0782 | -35.893 | 4.06 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.2370 | -35.734 | 8.77 |
| No. 0 | unknown | — | — | — | 2.05 |
| No. 0 | unknown | — | — | — | 2.07 |
| Fm-3m (No. 225) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 2.09 |
| P63/mmc (No. 194) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Pb4Se4, answered from cross-validated data.
What is the band gap of Pb4Se4?
Pb4Se4 has a DFT-computed band gap of 0.43–1.30 eV across 15 reported structures.
More questions
Is Pb4Se4 a metal, semiconductor, or insulator?
With a band gap up to 1.30 eV it is a semiconductor.
Is Pb4Se4 thermodynamically stable?
Yes — Pb4Se4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Pb4Se4?
The lowest-energy reported polymorph of Pb4Se4 is cubic symmetry, space group Fm-3m (No. 225).
What is the density of Pb4Se4?
The computed density of the ground-state structure of Pb4Se4 is 8.05 g/cm³.
How many polymorphs of Pb4Se4 are known?
15 structures of Pb4Se4 are reported across 3 databases, spanning 8 distinct space groups.
What elements does Pb4Se4 contain?
Pb4Se4 contains Pb and Se (2 elements).
Where does the data for Pb4Se4 come from?
Pb4Se4 data is cross-referenced from materials_project, cod, aflow.
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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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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