At a glance
Class Statistics
Compounds Tracked
1,109
Multi-Source DFT
0
With Synthesis Routes
18
Avg. Agreement
0.89 / 1.00
Members
Top Half-Heusler Thermoelectrics
Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.
| Formula | Band Gap | Best EAH (eV/atom) | Stability | DFT Sources | Recipes |
|---|---|---|---|---|---|
| ZrNiSn | 0.02–2.01 eV | 0.0000 | Stable | 1 | 6 |
| NiSnZr | 0.50 eV | 0.0000 | On hull (stable) | — | 6 |
| NiSnTi | 0.45 eV | 0.0000 | On hull (stable) | — | 5 |
| TiNiSn | 0.01–1.54 eV | 0.0000 | Stable | 1 | 5 |
| HfNiSn | 0.38–0.62 eV | 0.0000 | Stable | 1 | 2 |
| Ni1Sn1Zr1 | 0.09–0.22 eV | — | Not assessed | — | 6 |
| NbCoSb | 2.87 eV | 0.0323 | Metastable | 1 | 3 |
| Ni1Sn1Ti1 | 0.15 eV | — | Not assessed | — | 5 |
| NbFeSb | 0.45–3.03 eV | 0.0000 | Stable | 1 | 1 |
| VCoSn | 0.76 eV | 0.0070 | Unstable | 1 | 0 |
| CoNbSn | 0.97 eV | 0.0000 | On hull (stable) | — | 0 |
| Hf3Ni3Sb4 | 0.60–0.72 eV | 0.0000 | Stable | 1 | 0 |
| HfCoSb | 1.21–3.13 eV | 0.0000 | Unstable | 1 | 0 |
| NbCoSn | 1.06–1.13 eV | 0.0000 | Stable | 1 | 0 |
| TiFeSb | 2.87 eV | 0.0000 | Stable | 1 | 0 |
| ZrNiSb | 3.18 eV | 0.0000 | Stable | 1 | 0 |
| TiNiSb | 3.17 eV | 0.0000 | Stable | 1 | 0 |
| VFeSb | 0.37–0.51 eV | 0.0000 | Stable | 1 | 0 |
| TiCoSb | 1.07–2.92 eV | 0.0000 | Stable | 1 | 0 |
| ZrCoSb | 1.31–3.39 eV | 0.0000 | Unstable | 1 | 0 |
| ZrFeSb | 2.90–3.96 eV | 0.0150 | Stable | 1 | 0 |
| ZrNiBi | 5.08 eV | 0.0664 | Metastable | 1 | 0 |
| FeNbSb | 0.53 eV | 0.0000 | On hull (stable) | — | 1 |
| ZrCoBi | 0.99–5.31 eV | 0.0000 | Stable | 1 | 0 |
| VNiSb | 2.56 eV | 0.1266 | Unstable | 1 | 0 |
| TiFe2Sn | 0.25 eV | 0.0000 | Stable | 1 | 0 |
| VCoSb | 2.59 eV | 0.0224 | Stable | 1 | 0 |
| FeSbV | 0.35 eV | 0.0000 | On hull (stable) | — | 0 |
| Hf1Ni1Sn1 | 0.05–0.11 eV | — | Not assessed | — | 2 |
| Fe2SnTi | 0.05 eV | 0.0000 | On hull (stable) | — | 0 |
| NbFeBi | 0.31–0.78 eV | 0.1109 | Above hull | — | 0 |
| Zr3Ni3Sb4 | 0.63 eV | 0.0000 | On hull (stable) | — | 0 |
| Ni3Sb4Zr3 | 0.43 eV | 0.0000 | On hull (stable) | — | 0 |
| CoNbSb | Metallic / not reported | 0.0206 | Near hull (likely stable) | — | 3 |
| HfCoBi | 1.21–4.80 eV | 0.0000 | On hull (stable) | — | 0 |
| VFeBi | 0.38 eV | 0.3008 | Above hull | — | 0 |
| TiCoBi | 1.01–4.85 eV | 0.0000 | On hull (stable) | — | 0 |
| TiNi2Sn | Metallic / not reported | 0.0294 | Metastable | 1 | 1 |
| Hf3(NiBi)4 | 0.61 eV | 0.0000 | On hull (stable) | — | 0 |
| Hf3(NiSb)4 | 0.88 eV | 0.0000 | On hull (stable) | — | 0 |
| Ti3(NiBi)4 | 0.50 eV | 0.0277 | Metastable | — | 0 |
| Ti3(NiSb)4 | 0.71 eV | 0.0000 | On hull (stable) | — | 0 |
| Zr3(NiBi)4 | 0.66 eV | 0.0000 | On hull (stable) | — | 0 |
| Zr3(NiSb)4 | 0.85 eV | 0.0000 | On hull (stable) | — | 0 |
| BiCoZr | 0.98 eV | 0.0000 | On hull (stable) | — | 0 |
| Co2HfSb | 0.40 eV | 2.7664 | Above hull | — | 0 |
| CoSbTi | 1.04 eV | 0.0000 | On hull (stable) | — | 0 |
| Fe2HfSn | 0.02 eV | 0.0100 | Near hull (likely stable) | — | 0 |
| Hf2Fe3Bi2 | 0.47 eV | 0.2458 | Above hull | — | 0 |
| Hf3Ni3Bi4 | 0.75 eV | 0.0698 | Metastable | — | 0 |
Reference
Frequently Asked Questions
How many half-heusler thermoelectrics are in the database?
1,109 half-heusler thermoelectrics are tracked, of which 0 have multi-source DFT validation and 18 have documented synthesis routes.
More questions
What is the most data-rich half-heusler thermoelectric?
ZrNiSn is the most thoroughly characterized, with 17 reported structures.
Which half-heusler thermoelectric has the widest band gap?
Among the top compounds, ZrCoBi has the widest reported DFT band gap (5.31 eV).
What makes half-Heusler alloys suitable for high-temperature applications?
They possess excellent mechanical strength and thermal stability, allowing them to maintain structural integrity and performance in extreme heat environments where other thermoelectric materials might degrade.
Why is the 18-valence-electron count important for these materials?
The 18-electron rule is a structural guideline that typically leads to a semiconducting electronic state, which is a prerequisite for achieving the high Seebeck coefficients required for efficient thermoelectric conversion.
What is the primary limitation of half-Heusler thermoelectrics?
The main drawback is their inherently high lattice thermal conductivity, which allows heat to pass through the material too easily, thereby limiting the overall efficiency of the thermoelectric device.
How can the performance of half-Heusler alloys be improved?
Performance is typically enhanced through strategies like nanostructuring, heavy-element doping, and alloying to increase phonon scattering, which effectively lowers the thermal conductivity without significantly harming the electrical properties.
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