TiAl
TiAl has a DFT band gap of Metallic / not reported across 248 reported structures in 30 space groups; its reference structure is tetragonal (P4/mmm (No. 123)). Cross-validated across 3 computational databases.
AlTi
At a glance
Key Properties
Cross-validated computational properties for TiAl, 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.
Metallic / not reported
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.
0.000 eV/atom
Best (lowest) across sources
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.
Stable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
248
3 databases, 30 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of TiAl. 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.
1.00 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for TiAl, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0000 | -10.282 | 3.87 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0000 | -0.410 | — |
| — | — | 0.00 | 0.0001 | -0.436 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0003 | -0.409 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0004 | -0.409 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0004 | -0.409 | — |
| — | — | 0.00 | 0.0004 | -0.436 | — |
| — | — | 0.00 | 0.0263 | -0.410 | — |
| — | — | 0.00 | 0.0417 | -0.394 | — |
| — | — | 0.00 | 0.1103 | -0.326 | — |
| — | — | 0.00 | 0.1201 | -0.316 | — |
| — | — | 0.00 | 0.1397 | -0.296 | — |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting TiAl.
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Intellectual Property
Patent Landscape
51 patents reference TiAl or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 10385434 | Process and apparatus for producing forged TiAl components | — | — |
| 10240608 | TiAl alloy, in particular for turbocharger applications, turbocharger component, turbocharger and method for p | — | — |
| 6669791 | TiAl based alloy, production process therefor, and rotor blade using same | — | — |
| 5207982 | High temperature alloy for machine components based on doped TiAl | — | — |
| 10006300 | Armoring sealing fins of TiAl vanes by induction brazing hard-material particles | — | — |
| 5286443 | High temperature alloy for machine components based on boron doped TiAl | — | — |
| 10981229 | Method for producing TiAl-based intermetallic sintered compact | — | — |
| 5429796 | TiAl intermetallic articles | — | — |
| 12276015 | Method of manufacturing TiAl alloy and TiAl alloy | — | — |
| 5397533 | Process for producing TiB.sub.2 -dispersed TiAl-based composite material | — | — |
Reference
Frequently Asked Questions
Common questions about TiAl, answered from cross-validated data.
What is the band gap of TiAl?
The reported DFT structures of TiAl show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
More questions
Is TiAl a metal, semiconductor, or insulator?
DFT calculations predict no band gap. Standard DFT can miss gaps, so measurements are needed to confirm metallic behavior.
Is TiAl thermodynamically stable?
Yes — TiAl sits on the convex hull (energy above hull 0 eV/atom), i.e. stable.
What is the crystal structure of TiAl?
The reference structure of TiAl is tetragonal symmetry, space group P4/mmm (No. 123).
What is the density of TiAl?
The computed density of the ground-state structure of TiAl is 3.87 g/cm³.
How many polymorphs of TiAl are known?
248 structures of TiAl are reported across 3 databases, spanning 30 distinct space groups.
How is TiAl synthesized?
Literature-reported routes for TiAl include solid state (5 procedures documented).
What elements does TiAl contain?
TiAl contains Al and Ti (2 elements).
Where does the data for TiAl come from?
TiAl data is cross-referenced from materials_project, jarvis, oqmd.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
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