HfNiSn
HfNiSn is a stable, semiconducting half-Heusler compound primarily utilized in the development of high-performance thermoelectric materials.
About HfNiSn
HfNiSn is a prominent member of the half-Heusler family, characterized by its semiconducting electronic structure and robust thermodynamic stability. As a material situated on the convex hull, it exhibits the structural integrity required for demanding applications in thermal management and energy harvesting.
Its utility stems from the ability to tune its transport properties through precise atomic substitution. This makes it a vital candidate for thermoelectric devices that convert waste heat into usable electrical power, particularly in environments where structural durability is paramount.
Key Properties
Cross-validated computational properties for HfNiSn, 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 HfNiSn. 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 HfNiSn, 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 | 0.39 | 0.0000 | -7.213 | 10.58 |
| F-43m (No. 216) | cubic | 0.00 | 0.8029 | -6.410 | 9.43 |
| F-43m (No. 216) | cubic | 0.00 | 0.8842 | -6.329 | 8.94 |
| No. 0 | unknown | — | — | — | 2.63 |
| P-6m2 (No. 187) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| F-43m (No. 216) | Cubic | — | — | — | 10.87 |
| F-43m (No. 216) | Cubic | — | — | — | 10.34 |
| No. 0 | unknown | — | — | — | 2.43 |
| F-43m (No. 216) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 2.62 |
| F-43m (No. 216) | Cubic | — | — | — | 10.57 |
Applications
Where HfNiSn is used.
Frequently Asked Questions
Common questions about HfNiSn, answered from cross-validated data.
What is HfNiSn?
HfNiSn is a stable, semiconducting half-Heusler compound primarily utilized in the development of high-performance thermoelectric materials.
What is HfNiSn used for?
What is the band gap of HfNiSn?
Is HfNiSn a metal, semiconductor, or insulator?
Is HfNiSn thermodynamically stable?
What is the crystal structure of HfNiSn?
What is the density of HfNiSn?
How many polymorphs of HfNiSn are known?
What elements does HfNiSn contain?
Where does the data for HfNiSn come from?
How It Compares
Within the half-heusler thermoelectrics class.
Within the diverse group of half-Heusler thermoelectrics, HfNiSn is distinguished by its exceptional stability compared to siblings like ZrNiSn or CoNbSn. While many compounds in this class are explored for their electronic tuning capabilities, HfNiSn remains a foundational reference point for researchers seeking to optimize power factors in high-temperature solid-state energy converters.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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