Pt4Se6Tl2
This compound is a complex ternary chalcogenide containing platinum, selenium, and thallium. It is primarily studied in academic research for its unique structural properties and potential electronic behaviors in the solid state.
Overview
Key Properties
Cross-validated computational properties for Pt4Se6Tl2, 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.
0.46 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.
4
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Pt4Se6Tl2, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 0.46 | 0.0000 | -33.710 | 9.51 |
| P-3m1 (No. 164) | — | — | — | — | — |
| — | — | — | — | — | 8.88 |
| — | — | — | — | — | 8.88 |
Uses
Applications
Where Pt4Se6Tl2 is used.
Solid-state physics researchMaterials science experimentationCrystallographic studies
Reference
Frequently Asked Questions
Common questions about Pt4Se6Tl2, answered from cross-validated data.
What is Pt4Se6Tl2?
This compound is a complex ternary chalcogenide containing platinum, selenium, and thallium. It is primarily studied in academic research for its unique structural properties and potential electronic behaviors in the solid state.
What is Pt4Se6Tl2 used for?
Pt4Se6Tl2 is used in solid-state physics research, materials science experimentation, and crystallographic studies.
What is the band gap of Pt4Se6Tl2?
Pt4Se6Tl2 has a DFT-computed band gap of 0.46 eV across 4 reported structures.
Is Pt4Se6Tl2 a metal, semiconductor, or insulator?
With a band gap up to 0.46 eV it is a semiconductor.
Is Pt4Se6Tl2 thermodynamically stable?
Yes — Pt4Se6Tl2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Pt4Se6Tl2?
The lowest-energy reported polymorph of Pt4Se6Tl2 is trigonal symmetry, space group P-3m1 (No. 164).
What is the density of Pt4Se6Tl2?
The computed density of the ground-state structure of Pt4Se6Tl2 is 9.51 g/cm³.
How many polymorphs of Pt4Se6Tl2 are known?
4 structures of Pt4Se6Tl2 are reported across 3 databases, spanning 1 distinct space group.
What elements does Pt4Se6Tl2 contain?
Pt4Se6Tl2 contains Pt, Se, and Tl (3 elements).
Where does the data for Pt4Se6Tl2 come from?
Pt4Se6Tl2 data is cross-referenced from materials_project, aflow, omat24.
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Related Compounds
Other Platinum-Group Alloy Catalysts 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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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