TePdI2
TePdI2 is a stable, semiconducting platinum-group alloy used in advanced catalytic and electronic material research.
About TePdI2
TePdI2 is a semiconducting compound belonging to the platinum-group alloy catalyst class. Its position on the convex hull confirms it as a thermodynamically stable material, making it a robust candidate for specialized chemical and electronic applications. The existence of multiple reported structures across major databases highlights its significance in fundamental materials research. By combining palladium with tellurium and iodine, this compound offers unique electronic characteristics that differentiate it from more traditional metallic catalysts. Its stable nature allows for reliable performance in complex environments where electronic properties must remain consistent under varying conditions.
Key Properties
Cross-validated computational properties for TePdI2, 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 TePdI2. 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 TePdI2, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.00 | 0.0000 | -0.242 | — |
| P-1 (No. 2) | triclinic | 0.37 | 0.0075 | -3.285 | 5.72 |
| — | — | 0.38 | 0.0145 | -0.328 | — |
| P-1 (No. 2) | triclinic | 0.59 | 0.0156 | -3.277 | 5.92 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0220 | -24.649 | 6.29 |
| P2/c (No. 13) | monoclinic | — | — | — | 6.59 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 7.12 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 8.22 |
Applications
Where TePdI2 is used.
Frequently Asked Questions
Common questions about TePdI2, answered from cross-validated data.
What is TePdI2?
TePdI2 is a stable, semiconducting platinum-group alloy used in advanced catalytic and electronic material research.
What is TePdI2 used for?
What is the band gap of TePdI2?
Is TePdI2 a metal, semiconductor, or insulator?
Is TePdI2 thermodynamically stable?
What is the crystal structure of TePdI2?
How many polymorphs of TePdI2 are known?
What elements does TePdI2 contain?
Where does the data for TePdI2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike metallic members of the platinum-group alloy class such as BaPd or LaRh, TePdI2 exhibits a distinct semiconducting electronic character. While many catalysts in this group are valued primarily for their high conductivity, TePdI2 provides a specialized alternative for applications requiring controlled electronic behavior, positioning it uniquely alongside more common transition metal pnictides and chalcogenides like As2Pt or IrSe2.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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