TiZn2
TiZn2 is a metallic titanium-zinc intermetallic compound that is considered likely to be synthesizable due to its favorable thermodynamic stability.
About TiZn2
TiZn2 is a metallic intermetallic compound composed of titanium and zinc. As a metallic system, it exhibits characteristic electronic behavior associated with its transition metal and post-transition metal constituents, making it an interesting subject for structural and electronic property research.
Because it sits near the thermodynamic hull, TiZn2 is considered a likely candidate for successful laboratory synthesis. The existence of numerous reported structures across multiple databases highlights its importance as a significant material for further investigation in the field of binary alloys.
Key Properties
Cross-validated computational properties for TiZn2, 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 TiZn2. 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 TiZn2, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0038 | -3.670 | 6.68 |
| — | — | 0.00 | 0.0060 | -0.208 | — |
| — | — | 0.00 | 0.0126 | -0.201 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0203 | -0.178 | — |
| — | — | 0.00 | 0.0561 | -0.158 | — |
| — | — | 0.00 | 0.0633 | -0.150 | — |
| — | — | 0.00 | 0.0784 | -0.135 | — |
| — | — | 0.00 | 0.0989 | -0.115 | — |
| — | — | 0.00 | 0.1338 | -0.080 | — |
| — | — | 0.00 | 0.1609 | -0.053 | — |
| — | — | 0.00 | 0.3324 | 0.119 | — |
| — | — | 0.00 | 1.7354 | 1.522 | — |
Applications
Where TiZn2 is used.
Frequently Asked Questions
Common questions about TiZn2, answered from cross-validated data.
What is TiZn2?
TiZn2 is a metallic titanium-zinc intermetallic compound that is considered likely to be synthesizable due to its favorable thermodynamic stability.
What is TiZn2 used for?
What is the band gap of TiZn2?
Is TiZn2 a metal, semiconductor, or insulator?
Is TiZn2 thermodynamically stable?
What is the crystal structure of TiZn2?
What is the density of TiZn2?
How many polymorphs of TiZn2 are known?
What elements does TiZn2 contain?
Where does the data for TiZn2 come from?
How It Compares
As a unique binary intermetallic, TiZn2 serves as a foundational example of titanium-zinc phase behavior. Without direct siblings in this specific class, it stands as a primary reference point for understanding the structural diversity and stability trends within the titanium-zinc binary system.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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