Bi4Pb2S8
Bi4Pb2S8 has a DFT band gap of 1.08 eV across 14 reported structures in 2 space groups; its lowest-energy polymorph is orthorhombic (Pnma (No. 62)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Bi4Pb2S8, 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.
1.08 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.
0.006 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.
Near hull (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
14
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Bi4Pb2S8, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.08 | 0.0056 | -4.685 | 6.93 |
| No. 0 | unknown | — | — | — | 1.81 |
| No. 0 | unknown | — | — | — | 1.79 |
| No. 0 | unknown | — | — | — | 1.79 |
| No. 0 | unknown | — | — | — | 1.89 |
| No. 0 | unknown | — | — | — | 2.03 |
| No. 0 | unknown | — | — | — | 1.84 |
| No. 0 | unknown | — | — | — | 1.92 |
| No. 0 | unknown | — | — | — | 1.94 |
| No. 0 | unknown | — | — | — | 1.97 |
| No. 0 | unknown | — | — | — | 2.03 |
| No. 0 | unknown | — | — | — | 1.80 |
Reference
Frequently Asked Questions
Common questions about Bi4Pb2S8, answered from cross-validated data.
What is the band gap of Bi4Pb2S8?
Bi4Pb2S8 has a DFT-computed band gap of 1.08 eV across 14 reported structures.
More questions
Is Bi4Pb2S8 a metal, semiconductor, or insulator?
With a band gap up to 1.08 eV it is a semiconductor.
Is Bi4Pb2S8 thermodynamically stable?
Bi4Pb2S8 has a lowest energy above hull of 0.006 eV/atom (near hull (likely stable)).
What is the crystal structure of Bi4Pb2S8?
The lowest-energy reported polymorph of Bi4Pb2S8 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Bi4Pb2S8?
The computed density of the ground-state structure of Bi4Pb2S8 is 6.93 g/cm³.
How many polymorphs of Bi4Pb2S8 are known?
14 structures of Bi4Pb2S8 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Bi4Pb2S8 contain?
Bi4Pb2S8 contains Bi, Pb, and S (3 elements).
Where does the data for Bi4Pb2S8 come from?
Bi4Pb2S8 data is cross-referenced from materials_project, cod, omat24.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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