NiSnTi
NiSnTi is a stable, semiconducting half-Heusler compound primarily investigated for its potential in thermoelectric energy conversion technologies.
About NiSnTi
NiSnTi is a prominent member of the half-Heusler thermoelectric family, characterized by its semiconducting electronic structure. As a thermodynamically stable phase located on the convex hull, it offers the structural integrity and predictable behavior necessary for high-performance energy harvesting applications.
This compound is valued for its potential in solid-state power generation, where its electronic properties can be tuned to optimize thermoelectric efficiency. Its presence across multiple structural databases highlights its significance as a subject of ongoing research in the development of durable, efficient thermal management materials.
Key Properties
Cross-validated computational properties for NiSnTi, aggregated across 4 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 NiSnTi. 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 NiSnTi, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 0.45 | 0.0000 | -6.424 | 7.26 |
| F-43m (No. 216) | cubic | 0.00 | 0.6642 | -5.760 | 6.45 |
| F-43m (No. 216) | cubic | 0.00 | 0.7002 | -5.724 | 6.42 |
| No. 0 | unknown | — | — | — | 12.44 |
| No. 0 | unknown | — | — | — | 1.78 |
| — | — | — | — | — | 6.40 |
| — | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.79 |
| No. 0 | unknown | — | — | — | 1.80 |
| — | — | — | — | — | 6.40 |
| No. 0 | unknown | — | — | — | 1.66 |
| — | — | — | — | — | — |
Applications
Where NiSnTi is used.
Frequently Asked Questions
Common questions about NiSnTi, answered from cross-validated data.
What is NiSnTi?
NiSnTi is a stable, semiconducting half-Heusler compound primarily investigated for its potential in thermoelectric energy conversion technologies.
What is NiSnTi used for?
What is the band gap of NiSnTi?
Is NiSnTi a metal, semiconductor, or insulator?
Is NiSnTi thermodynamically stable?
What is the crystal structure of NiSnTi?
What is the density of NiSnTi?
How many polymorphs of NiSnTi are known?
What elements does NiSnTi contain?
Where does the data for NiSnTi come from?
How It Compares
Within the half-heusler thermoelectrics class.
Within the diverse class of half-Heusler thermoelectrics, NiSnTi serves as a critical counterpart to well-known materials like ZrNiSn and HfNiSn. While those siblings are frequently cited for their optimized power factors, NiSnTi provides a distinct alternative in the nickel-based stannide series, offering unique lattice dynamics and electronic tuning possibilities that differentiate it from heavier group-four counterparts.
Related Compounds
Other Half-Heusler Thermoelectrics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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