TiAl3
TiAl3 has a DFT band gap of Metallic / not reported across 31 reported structures in 9 space groups; its reference structure is tetragonal (I4/mmm (No. 139)). Cross-validated across 3 computational databases.
AlTi
At a glance
Key Properties
Cross-validated computational properties for TiAl3, 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.
31
3 databases, 9 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of TiAl3. 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 TiAl3, 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 | 0.0000 | -0.412 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0000 | -8.717 | 3.42 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0000 | -0.398 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0167 | -0.382 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0231 | -8.694 | 3.46 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0247 | -0.374 | — |
| — | — | 0.00 | 0.0270 | -0.385 | — |
| — | — | 0.00 | 0.0780 | -0.334 | — |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.1514 | -0.247 | — |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.1552 | -8.562 | 3.28 |
| — | — | 0.00 | 0.4308 | 0.018 | — |
| — | — | 0.00 | 0.4322 | 0.020 | — |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting TiAl3.
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
Solid State
Procedure available · ceder_solid_state
Reference
Frequently Asked Questions
Common questions about TiAl3, answered from cross-validated data.
What is the band gap of TiAl3?
The reported DFT structures of TiAl3 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 TiAl3 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 TiAl3 thermodynamically stable?
Yes — TiAl3 sits on the convex hull (energy above hull 0 eV/atom), i.e. stable.
What is the crystal structure of TiAl3?
The reference structure of TiAl3 is tetragonal symmetry, space group I4/mmm (No. 139).
What is the density of TiAl3?
The computed density of the ground-state structure of TiAl3 is 3.42 g/cm³.
How many polymorphs of TiAl3 are known?
31 structures of TiAl3 are reported across 3 databases, spanning 9 distinct space groups.
How is TiAl3 synthesized?
Literature-reported routes for TiAl3 include solid state (7 procedures documented).
What elements does TiAl3 contain?
TiAl3 contains Al and Ti (2 elements).
Where does the data for TiAl3 come from?
TiAl3 data is cross-referenced from oqmd, materials_project, jarvis, mpaloe.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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