P4Pb4S12
This compound is a complex inorganic sulfide containing lead and phosphorus. It is primarily studied in the field of solid-state chemistry for its unique structural arrangement and potential semiconducting properties.
Overview
Key Properties
Cross-validated computational properties for P4Pb4S12, aggregated across 4 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
4 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for P4Pb4S12, 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 |
| No. 0 | unknown | — | — | — | 1.20 |
| — | — | — | — | — | 4.51 |
| — | — | — | — | — | 3.96 |
| P21/c (No. 14) | — | — | — | — | — |
| Pc (No. 7) | — | — | — | — | — |
Uses
Applications
Where P4Pb4S12 is used.
Materials science researchSolid-state chemistry studiesSemiconductor development
Reference
Frequently Asked Questions
Common questions about P4Pb4S12, answered from cross-validated data.
What is P4Pb4S12?
This compound is a complex inorganic sulfide containing lead and phosphorus. It is primarily studied in the field of solid-state chemistry for its unique structural arrangement and potential semiconducting properties.
More questions
What is P4Pb4S12 used for?
P4Pb4S12 is used in materials science research, solid-state chemistry studies, and semiconductor development.
What is the band gap of P4Pb4S12?
P4Pb4S12 has a DFT-computed band gap of 2.31 eV across 6 reported structures.
Is P4Pb4S12 a metal, semiconductor, or insulator?
With a band gap up to 2.31 eV it is a semiconductor.
Is P4Pb4S12 thermodynamically stable?
Yes — P4Pb4S12 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of P4Pb4S12?
The lowest-energy reported polymorph of P4Pb4S12 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of P4Pb4S12?
The computed density of the ground-state structure of P4Pb4S12 is 4.66 g/cm³.
How many polymorphs of P4Pb4S12 are known?
6 structures of P4Pb4S12 are reported across 4 databases, spanning 3 distinct space groups.
What elements does P4Pb4S12 contain?
P4Pb4S12 contains P, Pb, and S (3 elements).
Where does the data for P4Pb4S12 come from?
P4Pb4S12 data is cross-referenced from materials_project, cod, omat24, aflow.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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