TiTeRu
TiTeRu is a metastable, semiconducting ternary alloy containing ruthenium, titanium, and tellurium, investigated primarily for its potential catalytic properties.
About TiTeRu
TiTeRu is a complex ternary compound categorized within the platinum-group alloy catalysts. Characterized by its semiconducting electronic nature, this material represents a unique intersection of transition metal chemistry and chalcogenide integration. Its structural complexity is evidenced by multiple reported configurations across various databases, highlighting its intricate atomic arrangement.
Despite its potential interest in catalytic research, the compound is identified as being above the thermodynamic hull, suggesting it is a metastable phase. This instability is a critical factor for researchers evaluating its synthesis pathways and long-term viability in high-performance chemical applications where structural integrity is paramount.
Key Properties
Cross-validated computational properties for TiTeRu, 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 TiTeRu. 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 TiTeRu, 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. |
|---|---|---|---|---|---|
| — | — | 0.87 | 0.0517 | -0.602 | — |
| F-43m (No. 216) | cubic | 0.85 | 0.0850 | -0.552 | — |
| F-43m (No. 216) | cubic | 0.79 | 0.1566 | -21.831 | 7.94 |
| — | — | 0.00 | 0.5794 | -0.075 | — |
| — | — | 0.00 | 0.7364 | 0.082 | — |
| P21 (No. 4) | monoclinic | — | — | — | 6.25 |
| Cm (No. 8) | monoclinic | — | — | — | 5.90 |
| P21 (No. 4) | monoclinic | — | — | — | 4.52 |
| P21/m (No. 11) | monoclinic | — | — | — | 7.24 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.46 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.35 |
| P21 (No. 4) | monoclinic | — | — | — | 7.23 |
Applications
Where TiTeRu is used.
Frequently Asked Questions
Common questions about TiTeRu, answered from cross-validated data.
What is TiTeRu?
TiTeRu is a metastable, semiconducting ternary alloy containing ruthenium, titanium, and tellurium, investigated primarily for its potential catalytic properties.
What is TiTeRu used for?
What is the band gap of TiTeRu?
Is TiTeRu a metal, semiconductor, or insulator?
Is TiTeRu thermodynamically stable?
What is the crystal structure of TiTeRu?
How many polymorphs of TiTeRu are known?
What elements does TiTeRu contain?
Where does the data for TiTeRu come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloy catalysts, TiTeRu occupies a distinct niche compared to more stable or common siblings like GeRu or Ga2Ru. While many members of this class exhibit robust thermodynamic profiles, TiTeRu stands out due to its metastable nature and semiconducting behavior, which contrasts with the more conventional metallic or highly stable intermetallic characteristics found in other members such as BaPd or LaRh.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
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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