I8Se9Ta4
I8Se9Ta4 is a stable, semiconducting inorganic compound containing tantalum, selenium, and iodine.
About I8Se9Ta4
I8Se9Ta4 is a complex inorganic compound composed of iodine, selenium, and tantalum. As a thermodynamically stable phase located on the convex hull, it represents a well-defined structural arrangement that holds significant interest for fundamental materials research.
Exhibiting semiconducting electronic characteristics, this material is positioned to contribute to the study of electronic transport in multi-element chalcogenide-halide systems. Its unique stoichiometry makes it a subject of interest for exploring specialized physical properties in solid-state chemistry.
Key Properties
Cross-validated computational properties for I8Se9Ta4, 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 I8Se9Ta4. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for I8Se9Ta4, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for I8Se9Ta4, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 0.88 | 0.1437 | -5.019 | 5.10 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 5.10 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 5.86 |
Frequently Asked Questions
Common questions about I8Se9Ta4, answered from cross-validated data.
What is I8Se9Ta4?
I8Se9Ta4 is a stable, semiconducting inorganic compound containing tantalum, selenium, and iodine.
What is the band gap of I8Se9Ta4?
Is I8Se9Ta4 a metal, semiconductor, or insulator?
Is I8Se9Ta4 thermodynamically stable?
What is the crystal structure of I8Se9Ta4?
What is the density of I8Se9Ta4?
How many polymorphs of I8Se9Ta4 are known?
What elements does I8Se9Ta4 contain?
Where does the data for I8Se9Ta4 come from?
How It Compares
As a unique ternary compound within its chemical space, I8Se9Ta4 serves as a distinct example of how tantalum, selenium, and iodine can combine to form a stable, semiconducting lattice, providing a reference point for future exploration of similar complex chalcogenide-halide 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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- 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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