TaTi3
TaTi3 is a metastable metallic intermetallic compound formed from tantalum and titanium.
About TaTi3
TaTi3 is a metallic intermetallic compound composed of tantalum and titanium. As a metastable phase, it represents a unique configuration within the binary system, reflecting the complex interplay between its constituent transition metals.
This material is of significant interest in fundamental materials science due to the variety of structural arrangements it can adopt. Its metallic nature and structural diversity make it a subject of ongoing investigation for researchers studying phase stability and alloy design.
Key Properties
Cross-validated computational properties for TaTi3, aggregated across 4 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.
Reported Structures
Lowest-energy structures reported for TaTi3, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 0.00 | 0.0950 | -21.756 | 7.63 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0975 | -21.754 | 7.68 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0975 | -21.754 | 7.73 |
| Pm-3m (No. 221) | Cubic | — | — | — | 7.67 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Fm-3m (No. 225) | Cubic | — | — | — | 7.71 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 7.72 |
| Pm-3m (No. 221) | Cubic | — | — | — | 7.63 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.72 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 7.68 |
| Cm (No. 8) | Monoclinic | — | — | — | 7.50 |
| Cm (No. 8) | Monoclinic | — | — | — | 9.09 |
Applications
Where TaTi3 is used.
Frequently Asked Questions
Common questions about TaTi3, answered from cross-validated data.
What is TaTi3?
TaTi3 is a metastable metallic intermetallic compound formed from tantalum and titanium.
What is TaTi3 used for?
What is the band gap of TaTi3?
Is TaTi3 a metal, semiconductor, or insulator?
Is TaTi3 thermodynamically stable?
What is the crystal structure of TaTi3?
What is the density of TaTi3?
How many polymorphs of TaTi3 are known?
What elements does TaTi3 contain?
Where does the data for TaTi3 come from?
How It Compares
As a distinct intermetallic phase, TaTi3 occupies a specialized niche in the study of tantalum-titanium systems. While it lacks a singular stable ground state, its existence across multiple structural configurations highlights the intricate bonding behavior inherent to transition metal alloys.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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