TlI
Thallium(I) iodide · Thallous iodide
Thallium(I) iodide is an inorganic salt that exhibits interesting optical properties. It is primarily utilized in specialized detection equipment and optical components due to its ability to interact with high-energy radiation.
ITl
Overview
Key Properties
Cross-validated computational properties for Thallium(I) iodide, 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.
1.81–2.21 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.
57
4 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TlI, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 2.21 | 0.0000 | -2.814 | 6.30 |
| Cmcm (No. 63) | orthorhombic | 2.15 | 0.0008 | -2.813 | 6.86 |
| Pm-3m (No. 221) | cubic | 1.81 | 0.0208 | -2.793 | 7.23 |
| P1 (No. 1) | Triclinic | — | — | — | 5.07 |
| Cmcm (No. 63) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.79 |
| P2/m (No. 10) | Monoclinic | — | — | — | 6.59 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.86 |
| C2/m (No. 12) | Monoclinic | — | — | — | 10.38 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.61 |
| P1 (No. 1) | Triclinic | — | — | — | 5.90 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.48 |
Uses
Applications
Where Thallium(I) iodide is used.
Scintillation detectorsRadiation detectionOptical materialsInfrared spectroscopy
Reference
Frequently Asked Questions
Common questions about Thallium(I) iodide, answered from cross-validated data.
What is TlI?
Thallium(I) iodide is an inorganic salt that exhibits interesting optical properties. It is primarily utilized in specialized detection equipment and optical components due to its ability to interact with high-energy radiation.
More questions
What is TlI used for?
Thallium(I) iodide (TlI) is used in scintillation detectors, radiation detection, optical materials, and infrared spectroscopy.
What is the band gap of TlI?
Thallium(I) iodide (TlI) has a DFT-computed band gap of 1.81–2.21 eV across 57 reported structures.
Is TlI a metal, semiconductor, or insulator?
With a band gap up to 2.21 eV it is a semiconductor.
Is TlI thermodynamically stable?
Yes — Thallium(I) iodide (TlI) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of TlI?
The lowest-energy reported polymorph of Thallium(I) iodide (TlI) is cubic symmetry, space group Fm-3m (No. 225).
What is the density of TlI?
The computed density of the ground-state structure of Thallium(I) iodide (TlI) is 6.30 g/cm³.
How many polymorphs of TlI are known?
57 structures of TlI are reported across 4 databases, spanning 13 distinct space groups.
What elements does TlI contain?
Thallium(I) iodide (TlI) contains I and Tl (2 elements).
Where does the data for TlI come from?
TlI data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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