ZrNiSn
ZrNiSn is a stable, semiconducting half-Heusler compound primarily researched for its utility in thermoelectric energy conversion technologies.
About ZrNiSn
ZrNiSn is a prominent member of the half-Heusler family, characterized by its semiconducting electronic structure and robust thermodynamic stability. As a material that resides on the convex hull, it offers excellent structural integrity for demanding physical environments.
This compound is widely investigated for its potential in thermoelectric energy conversion, where it serves as a base for developing efficient heat-to-electricity devices. Its well-documented structural properties make it a foundational material for researchers aiming to optimize power generation technologies.
Key Properties
Cross-validated computational properties for ZrNiSn, 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.
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 ZrNiSn. 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 ZrNiSn, 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 | 0.50 | 0.0000 | -6.797 | 7.80 |
| F-43m (No. 216) | cubic | 0.49 | 0.0000 | -0.712 | — |
| — | — | 0.67 | 0.0004 | -0.719 | — |
| — | — | 0.00 | 0.0827 | -0.637 | — |
| — | — | 0.00 | 0.1600 | -0.560 | — |
| — | — | 0.00 | 0.1681 | -0.551 | — |
| — | — | 2.01 | 0.1968 | -0.523 | — |
| — | — | 0.00 | 0.1968 | -0.523 | — |
| — | — | 0.00 | 0.2521 | -0.467 | — |
| — | — | 0.00 | 0.6300 | -0.089 | — |
| — | — | 0.00 | 0.6431 | -0.076 | — |
| — | — | 0.00 | 0.7533 | 0.034 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting ZrNiSn.
Applications
Where ZrNiSn is used.
Frequently Asked Questions
Common questions about ZrNiSn, answered from cross-validated data.
What is ZrNiSn?
ZrNiSn is a stable, semiconducting half-Heusler compound primarily researched for its utility in thermoelectric energy conversion technologies.
What is ZrNiSn used for?
What is the band gap of ZrNiSn?
Is ZrNiSn a metal, semiconductor, or insulator?
Is ZrNiSn thermodynamically stable?
What is the crystal structure of ZrNiSn?
What is the density of ZrNiSn?
How many polymorphs of ZrNiSn are known?
How is ZrNiSn synthesized?
What elements does ZrNiSn contain?
Where does the data for ZrNiSn come from?
How It Compares
Within the half-heusler thermoelectrics class.
Within the half-Heusler class, ZrNiSn is frequently compared to its structural sibling HfNiSn, as both compounds are highly regarded for their stable semiconducting behavior and potential for thermoelectric optimization through chemical substitution.
Related Compounds
Other Half-Heusler Thermoelectrics in the database.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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