I6Pb2Tl2
This compound is a complex inorganic halide containing lead and thallium. It is primarily studied in the context of solid-state chemistry and materials science research regarding semiconductor properties.
IPbTl
Overview
Key Properties
Cross-validated computational properties for I6Pb2Tl2, 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.
2.14 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.
0.011 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for I6Pb2Tl2, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 2.14 | 0.0114 | -3.019 | 6.04 |
| — | — | — | — | — | 6.10 |
| Cmcm (No. 63) | — | — | — | — | — |
Uses
Applications
Where I6Pb2Tl2 is used.
Materials science researchSolid-state physics studies
Reference
Frequently Asked Questions
Common questions about I6Pb2Tl2, answered from cross-validated data.
What is I6Pb2Tl2?
This compound is a complex inorganic halide containing lead and thallium. It is primarily studied in the context of solid-state chemistry and materials science research regarding semiconductor properties.
More questions
What is I6Pb2Tl2 used for?
I6Pb2Tl2 is used in materials science research and solid-state physics studies.
What is the band gap of I6Pb2Tl2?
I6Pb2Tl2 has a DFT-computed band gap of 2.14 eV across 3 reported structures.
Is I6Pb2Tl2 a metal, semiconductor, or insulator?
With a band gap up to 2.14 eV it is a semiconductor.
Is I6Pb2Tl2 thermodynamically stable?
I6Pb2Tl2 has a lowest energy above hull of 0.011 eV/atom (near hull (likely stable)).
What is the crystal structure of I6Pb2Tl2?
The lowest-energy reported polymorph of I6Pb2Tl2 is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of I6Pb2Tl2?
The computed density of the ground-state structure of I6Pb2Tl2 is 6.04 g/cm³.
How many polymorphs of I6Pb2Tl2 are known?
3 structures of I6Pb2Tl2 are reported across 3 databases, spanning 1 distinct space group.
What elements does I6Pb2Tl2 contain?
I6Pb2Tl2 contains I, Pb, and Tl (3 elements).
Where does the data for I6Pb2Tl2 come from?
I6Pb2Tl2 data is cross-referenced from materials_project, omat24, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- 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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