Te2I
Te2I is a thermodynamically stable semiconducting compound formed from tellurium and iodine.
About Te2I
Te2I is a distinct inorganic compound composed of tellurium and iodine. As a thermodynamically stable material located on the convex hull, it represents a robust phase within the tellurium-iodine system.
Exhibiting semiconducting electronic character, this material is of significant interest for fundamental research into chalcogen-halide interactions. Its structural complexity is highlighted by a high volume of reported configurations across various databases, marking it as a well-documented subject for materials science investigations.
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.
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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Te2I. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
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 |
| — | — | 0.54 | 0.0000 | -0.113 | — |
| Pnma (No. 62) | orthorhombic | 0.21 | 0.0000 | -0.051 | — |
| Cmm2 (No. 35) | orthorhombic | 0.00 | 0.0399 | -0.012 | — |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0859 | 0.034 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.1939 | 0.142 | — |
| — | — | 0.00 | 0.3771 | 0.264 | — |
| — | — | 0.00 | 0.8306 | 0.718 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.99 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.24 |
| P1 (No. 1) | triclinic | — | — | — | 7.93 |
| P-1 (No. 2) | triclinic | — | — | — | 4.22 |
Frequently Asked Questions
Common questions about Te2I, answered from cross-validated data.
What is Te2I?
Te2I is a thermodynamically stable semiconducting compound formed from tellurium and iodine.
What is the band gap of Te2I?
Is Te2I a metal, semiconductor, or insulator?
Is Te2I thermodynamically stable?
What is the crystal structure of Te2I?
What is the density of Te2I?
How many polymorphs of Te2I are known?
What elements does Te2I contain?
Where does the data for Te2I come from?
How It Compares
As a unique binary phase, Te2I serves as a foundational reference point for understanding the bonding and electronic behavior of tellurium-rich halides, providing insights into how these elements arrange into stable semiconducting frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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