Pb1Sn1Te2
Pb1Sn1Te2 has a DFT band gap of 0.12–0.41 eV across 28 reported structures in 16 space groups; its lowest-energy polymorph is trigonal (R-3m (No. 166)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Pb1Sn1Te2, aggregated across 2 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.
0.12–0.41 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.
0.005 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.
28
2 databases, 16 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Pb1Sn1Te2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.41 | 0.0049 | -33.346 | 7.17 |
| P4/mmm (No. 123) | tetragonal | 0.12 | 0.0087 | -33.342 | 7.16 |
| Immm (No. 71) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Pb1Sn1Te2, answered from cross-validated data.
What is the band gap of Pb1Sn1Te2?
Pb1Sn1Te2 has a DFT-computed band gap of 0.12–0.41 eV across 28 reported structures.
More questions
Is Pb1Sn1Te2 a metal, semiconductor, or insulator?
With a band gap up to 0.41 eV it is a semiconductor.
Is Pb1Sn1Te2 thermodynamically stable?
Pb1Sn1Te2 has a lowest energy above hull of 0.005 eV/atom (near hull (likely stable)).
What is the crystal structure of Pb1Sn1Te2?
The lowest-energy reported polymorph of Pb1Sn1Te2 is trigonal symmetry, space group R-3m (No. 166).
What is the density of Pb1Sn1Te2?
The computed density of the ground-state structure of Pb1Sn1Te2 is 7.17 g/cm³.
How many polymorphs of Pb1Sn1Te2 are known?
28 structures of Pb1Sn1Te2 are reported across 2 databases, spanning 16 distinct space groups.
What elements does Pb1Sn1Te2 contain?
Pb1Sn1Te2 contains Pb, Sn, and Te (3 elements).
Where does the data for Pb1Sn1Te2 come from?
Pb1Sn1Te2 data is cross-referenced from materials_project, 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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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