TlIO3
TlIO3 is a thermodynamically stable semiconducting iodate compound used in materials research.
About TlIO3
TlIO3 is a semiconducting iodate compound that occupies a thermodynamically stable position on the convex hull. Its structural integrity and electronic properties make it a subject of interest for researchers investigating complex inorganic oxides with potential for specialized functional applications. The material has been characterized through several distinct structural arrangements across multiple databases, highlighting its versatility in solid-state chemistry. As a stable semiconductor, it serves as a foundational example of how thallium and iodine can integrate within an oxide framework to create defined electronic environments. This compound is primarily studied for its physical properties and its role in expanding the known landscape of stable iodate materials.
Key Properties
Cross-validated computational properties for TlIO3, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for TlIO3, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 2.76 | 0.0000 | -4.717 | 6.90 |
| R-3 (No. 148) | trigonal | 2.17 | 0.0000 | -4.807 | 8.07 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.2440 | -4.473 | 8.21 |
| P-1 (No. 2) | triclinic | 0.14 | 3.5285 | -1.279 | 9.75 |
| R3m (No. 160) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
| R3m (No. 160) | Trigonal | — | — | — | 6.53 |
| R3m (No. 160) | Trigonal | — | — | — | 6.96 |
| R3m (No. 160) | Trigonal | — | — | — | 6.66 |
Applications
Where TlIO3 is used.
Frequently Asked Questions
Common questions about TlIO3, answered from cross-validated data.
What is TlIO3?
TlIO3 is a thermodynamically stable semiconducting iodate compound used in materials research.
What is TlIO3 used for?
What is the band gap of TlIO3?
Is TlIO3 a metal, semiconductor, or insulator?
Is TlIO3 thermodynamically stable?
What is the crystal structure of TlIO3?
What is the density of TlIO3?
How many polymorphs of TlIO3 are known?
What elements does TlIO3 contain?
Where does the data for TlIO3 come from?
How It Compares
As a stable iodate, TlIO3 represents a robust example of a semiconducting compound within the broader family of inorganic iodates. While many iodates are studied for their nonlinear optical properties, this compound is notable for its thermodynamic stability, which distinguishes it as a reliable candidate for structural and electronic analysis compared to less stable or metastable analogs.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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