TiNi2Sn
TiNi2Sn has a DFT band gap of Metallic / not reported across 13 reported structures in 2 space groups; its reference structure is cubic (Fm-3m (No. 225)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for TiNi2Sn, 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.
0.029 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.
Metastable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
3 databases, 2 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of TiNi2Sn. 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.
0.89 / 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.
0.027 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 TiNi2Sn, 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 | 0.0294 | -0.479 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0359 | -6.299 | 8.25 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0567 | -0.427 | — |
| — | — | 0.00 | 0.0715 | -0.437 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1370 | -0.347 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1400 | -6.194 | 7.91 |
| — | — | 0.00 | 0.1946 | -0.314 | — |
| — | — | 0.00 | 0.2493 | -0.259 | — |
| — | — | 0.00 | 0.2634 | -0.245 | — |
| Fm-3m (No. 225) | cubic | — | — | — | 8.35 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 7.91 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 8.13 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting TiNi2Sn.
Solid State
Procedure available · ceder_solid_state
Reference
Frequently Asked Questions
Common questions about TiNi2Sn, answered from cross-validated data.
What is the band gap of TiNi2Sn?
The reported DFT structures of TiNi2Sn 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 TiNi2Sn 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 TiNi2Sn thermodynamically stable?
TiNi2Sn has a lowest energy above hull of 0.029 eV/atom (metastable).
What is the crystal structure of TiNi2Sn?
The reference structure of TiNi2Sn is cubic symmetry, space group Fm-3m (No. 225).
What is the density of TiNi2Sn?
The computed density of the ground-state structure of TiNi2Sn is 8.25 g/cm³.
How many polymorphs of TiNi2Sn are known?
13 structures of TiNi2Sn are reported across 3 databases, spanning 2 distinct space groups.
How is TiNi2Sn synthesized?
Literature-reported routes for TiNi2Sn include solid state.
What elements does TiNi2Sn contain?
TiNi2Sn contains Ni, Sn, and Ti (3 elements).
Where does the data for TiNi2Sn come from?
TiNi2Sn data is cross-referenced from oqmd, materials_project, jarvis, cod, mpaloe.
Explore
Related Compounds
Other Half-Heusler Thermoelectrics in the database.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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