Te2I
Tellurium subiodide is a binary inorganic compound composed of tellurium and iodine. It is primarily studied in the context of solid-state chemistry and materials research for its unique structural properties.
ITe
Overview
Key Properties
Cross-validated computational properties for Te2I, 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.
0.66 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.
59
3 databases, 14 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Te2I, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.66 | 0.0000 | -2.788 | 5.35 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.36 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.08 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.38 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.04 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.98 |
| P1 (No. 1) | Triclinic | — | — | — | 7.93 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.01 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.31 |
| P6/mmm (No. 191) | Hexagonal | — | — | — | 7.11 |
| P6/mmm (No. 191) | Hexagonal | — | — | — | 4.54 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.44 |
Uses
Applications
Where Te2I is used.
Solid-state chemistry researchMaterials science experimentation
Reference
Frequently Asked Questions
Common questions about Te2I, answered from cross-validated data.
What is Te2I?
Tellurium subiodide is a binary inorganic compound composed of tellurium and iodine. It is primarily studied in the context of solid-state chemistry and materials research for its unique structural properties.
More questions
What is Te2I used for?
Te2I is used in solid-state chemistry research and materials science experimentation.
What is the band gap of Te2I?
Te2I has a DFT-computed band gap of 0.66 eV across 59 reported structures.
Is Te2I a metal, semiconductor, or insulator?
With a band gap up to 0.66 eV it is a semiconductor.
Is Te2I thermodynamically stable?
Yes — Te2I sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Te2I?
The lowest-energy reported polymorph of Te2I is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Te2I?
The computed density of the ground-state structure of Te2I is 5.35 g/cm³.
How many polymorphs of Te2I are known?
59 structures of Te2I are reported across 3 databases, spanning 14 distinct space groups.
What elements does Te2I contain?
Te2I contains I and Te (2 elements).
Where does the data for Te2I come from?
Te2I 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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