TaI4
TaI4 is a semiconducting tantalum iodide compound that is considered thermodynamically stable enough for experimental synthesis.
About TaI4
TaI4 is a semiconducting tantalum iodide compound characterized by its proximity to the thermodynamic hull, suggesting it is a viable candidate for experimental synthesis. Its structural complexity is evidenced by multiple reported configurations across major materials databases, highlighting its interest to researchers studying transition metal halides.
This compound serves as a critical subject for understanding the electronic and structural properties of tantalum-based halides. Its semiconducting nature makes it a point of interest for fundamental studies in solid-state chemistry and potential applications in specialized electronic or optical materials.
Key Properties
Cross-validated computational properties for TaI4, 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 TaI4. 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 TaI4, 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. |
|---|---|---|---|---|---|
| — | — | 0.76 | 0.0000 | -0.589 | — |
| P-1 (No. 2) | triclinic | 0.45 | 0.0000 | -0.446 | — |
| P-1 (No. 2) | triclinic | 0.56 | 0.0050 | -4.349 | 5.47 |
| — | — | 0.62 | 0.0164 | -0.573 | — |
| — | — | 0.77 | 0.0178 | -0.572 | — |
| P-1 (No. 2) | triclinic | — | — | — | 6.17 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.70 |
| P-1 (No. 2) | triclinic | — | — | — | 6.59 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.70 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.61 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 8.38 |
| Pm-3m (No. 221) | cubic | — | — | — | 6.74 |
Applications
Where TaI4 is used.
Frequently Asked Questions
Common questions about TaI4, answered from cross-validated data.
What is TaI4?
TaI4 is a semiconducting tantalum iodide compound that is considered thermodynamically stable enough for experimental synthesis.
What is TaI4 used for?
What is the band gap of TaI4?
Is TaI4 a metal, semiconductor, or insulator?
Is TaI4 thermodynamically stable?
What is the crystal structure of TaI4?
How many polymorphs of TaI4 are known?
What elements does TaI4 contain?
Where does the data for TaI4 come from?
How It Compares
As a distinct tantalum-based halide, TaI4 occupies a unique position in the landscape of inorganic synthesis. While it lacks direct structural siblings in this specific dataset, it serves as a representative example of how transition metal halides can be tuned for electronic properties, standing out as a stable, synthesizable material compared to more volatile or highly reactive halide counterparts.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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