NiTi
NiTi has a DFT band gap of Metallic / not reported across 23 reported structures in 12 space groups; its reference structure is monoclinic (P21/m (No. 11)). Cross-validated across 3 computational databases.
NiTi
At a glance
Key Properties
Cross-validated computational properties for NiTi, 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
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
23
3 databases, 12 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NiTi. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for NiTi, so cross-source agreement can't be assessed yet.
Crystallography
Reported Structures
Lowest-energy structures reported for NiTi, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 0.00 | 0.0000 | -7.234 | 6.63 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0020 | -7.232 | 6.54 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0101 | -7.224 | 6.52 |
| Pmma (No. 51) | orthorhombic | 0.00 | 0.0174 | -7.216 | 6.61 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0190 | -7.215 | 6.48 |
| P3 (No. 143) | trigonal | 0.00 | 0.0224 | -7.211 | 6.49 |
| P31m (No. 157) | trigonal | 0.00 | 0.0227 | -7.211 | 6.49 |
| P-3 (No. 147) | trigonal | 0.00 | 0.0248 | -7.209 | 6.64 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0346 | -7.199 | 6.60 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0485 | -7.185 | 6.63 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0666 | -7.167 | 6.60 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0717 | -7.162 | 6.66 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting NiTi.
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
Intellectual Property
Patent Landscape
11 patents reference NiTi or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 8992828 | Titanium, titanium alloy and NiTi foams with high ductility | — | — |
| 8518144 | ESR melting of NiTi alloys | — | — |
| 11208720 | Method for treatment medical devices made from nickel-titanium (NiTi) alloys | — | — |
| 9464342 | Titanium, titanium alloy and NiTi foams with high ductility | — | — |
| 3953253 | Annealing of NiTi martensitic memory alloys and product produced thereby | — | — |
| 12163211 | Method for manufacturing or modifying an endodontic instrument of NiTi alloy | — | — |
| 12091742 | PVD deposited ternary and quaternary NiTi alloys and methods of making same | — | — |
| 11013577 | NiTi alloy root canal file with flexibility gradient | — | — |
| 8916091 | Method for producing semi-finished products from NiTi shape memory alloys | — | — |
| 6379369 | Intracorporeal device with NiTi tubular member | — | — |
Reference
Frequently Asked Questions
Common questions about NiTi, answered from cross-validated data.
What is the band gap of NiTi?
The reported DFT structures of NiTi 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 NiTi 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 NiTi thermodynamically stable?
Yes — NiTi sits on the convex hull (energy above hull 0 eV/atom), i.e. stable.
What is the crystal structure of NiTi?
The reference structure of NiTi is monoclinic symmetry, space group P21/m (No. 11).
What is the density of NiTi?
The computed density of the ground-state structure of NiTi is 6.63 g/cm³.
How many polymorphs of NiTi are known?
23 structures of NiTi are reported across 3 databases, spanning 12 distinct space groups.
How is NiTi synthesized?
Literature-reported routes for NiTi include solid state (7 procedures documented).
What elements does NiTi contain?
NiTi contains Ni and Ti (2 elements).
Where does the data for NiTi come from?
NiTi data is cross-referenced from materials_project, cod, nomad.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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