TaTi
TaTi is a metastable metallic compound consisting of tantalum and titanium atoms.
About TaTi
TaTi is a binary metallic compound formed from tantalum and titanium. As a metastable phase, it represents a unique configuration of these transition metals that exists outside of the standard thermodynamic ground state.
Because it exhibits metallic electronic character, this compound is of interest for fundamental studies in metallurgy and alloy science. Its existence across multiple databases highlights its role as a subject of ongoing investigation in materials research.
Key Properties
Cross-validated computational properties for TaTi, aggregated across 5 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 TaTi. 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 TaTi, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0079 | 0.008 | — |
| — | — | 0.00 | 0.0082 | 0.008 | — |
| — | — | 0.00 | 0.0304 | 0.030 | — |
| — | — | 0.00 | 0.0323 | 0.032 | — |
| — | — | 0.00 | 0.0339 | 0.034 | — |
| — | — | 0.00 | 0.0352 | 0.035 | — |
| — | — | 0.00 | 0.0371 | 0.037 | — |
| — | — | 0.00 | 0.0378 | 0.038 | — |
| — | — | 0.00 | 0.0395 | 0.039 | — |
| — | — | 0.00 | 0.0425 | 0.042 | — |
| — | — | 0.00 | 0.0435 | 0.044 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0470 | 0.047 | — |
Frequently Asked Questions
Common questions about TaTi, answered from cross-validated data.
What is TaTi?
TaTi is a metastable metallic compound consisting of tantalum and titanium atoms.
What is the band gap of TaTi?
Is TaTi a metal, semiconductor, or insulator?
Is TaTi thermodynamically stable?
How many polymorphs of TaTi are known?
What elements does TaTi contain?
Where does the data for TaTi come from?
How It Compares
As a binary transition metal system, TaTi serves as a representative example of the complex structural landscape found in tantalum-titanium combinations, where metastability often dictates the formation of distinct phases rather than simple solid solutions.
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)
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