Magnetic Materials

Heusler Alloys

X2YZ intermetallics with chemistry-tunable magnetism: half-metallic Co2MnSi for spintronics, Ni2MnGa for magnetic shape memory, and magnetocaloric variants for solid-state cooling.

At a glance

Class Statistics

Compounds Tracked
3,805
Multi-Source DFT
0
With Synthesis Routes
13
Avg. Agreement
0.94 / 1.00
Overview

What are Heusler Alloys?

Heusler alloys represent a fascinating class of ternary intermetallic compounds that crystallize in a highly ordered cubic structure, typically following the X2YZ stoichiometry. These materials are renowned for their remarkable structural and electronic versatility, which arises from the ability to systematically tune their chemical composition. By substituting elements within the X, Y, and Z sites, researchers can engineer a wide spectrum of physical properties, ranging from semiconducting behavior to metallic magnetism. One of the most significant aspects of Heusler alloys is their potential for half-metallicity, where the electronic structure exhibits metallic character for one spin orientation and semiconducting behavior for the other. This property makes them indispensable candidates for spintronic applications, such as spin-valves and magnetic tunnel junctions, where efficient spin-polarized current injection is critical. Beyond electronics, certain Heusler alloys, such as Ni2MnGa, are celebrated for their magnetic shape memory effect, allowing for significant reversible strain under the influence of an external magnetic field. Furthermore, specific compositions exhibit the magnetocaloric effect, where the material undergoes a temperature change upon exposure to a magnetic field, offering a promising, environmentally friendly alternative to traditional gas-compression refrigeration technologies. Notable members of this family include Co2MnSi, widely studied for its high spin polarization, and various Ni-Mn-based systems that demonstrate complex phase transitions. Because of their structural stability and the vast design space provided by their ternary nature, Heusler alloys remain at the forefront of condensed matter physics and materials engineering, serving as a platform for discovering new topological insulators, superconductors, and energy-efficient functional materials.

Members

Top Heusler Alloys

Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.

FormulaBand GapBest EAH (eV/atom)StabilityDFT SourcesRecipes
NiSnTi0.45 eV0.0000On hull (stable)—5
TiNiSn0.01–1.54 eV0.0000Stable15
MnNiSb2.52 eV0.0000Metastable11
Ni1Sn1Ti10.15 eV—Not assessed—5
MnCoSb2.41 eV0.0000Metastable10
TiCoSi1.06 eV0.0000Stable10
VCoSn0.76 eV0.0070Unstable10
MnSiNi0.27 eV0.0000Unstable10
TiFeSb2.87 eV0.0000Stable10
VCoSi0.66 eV0.0000Stable10
TiNiGe0.82 eV0.0000Stable10
VCoGe0.70–2.15 eV0.0000Stable10
TiNiSb3.17 eV0.0000Stable10
VFeSb0.37–0.51 eV0.0000Stable10
TiCoSb1.07–2.92 eV0.0000Stable10
MnCuSb2.44 eV0.1207Unstable10
TiSiNi0.82 eV0.0000Stable10
MnSbPd3.13 eV0.0239Unstable10
TiGePd0.86 eV0.0000Stable10
TiSiPd0.84 eV0.0000Stable10
CrSiNi0.19 eV0.0787Metastable10
AlVNi0.27 eV0.1356Unstable10
TiSnPd0.55 eV0.0000Stable10
VGaNi0.56 eV0.0337Unstable10
VNiSb2.56 eV0.1266Unstable10
TiFe2Ge0.04–0.27 eV0.0000Stable10
TiFe2Si0.29–0.46 eV0.0000Stable10
TiFe2Sn0.25 eV0.0000Stable10
VCoSb2.59 eV0.0224Stable10
FeSbV0.35 eV0.0000On hull (stable)—0
Fe2SnTi0.05 eV0.0000On hull (stable)—0
GaMnPd20.01 eV0.0161Near hull (likely stable)—0
PdSnTi0.21 eV0.0000On hull (stable)—0
AlCrCo0.18 eV0.2603Above hull—0
CuGaTi20.02 eV2.9254Above hull—0
Fe2SiTi0.40 eV0.0000On hull (stable)—0
FeGe5Mn20.43 eV0.0027Near hull (likely stable)—0
VInNi0.32 eV0.2460Above hull—0
MnGaNi2Metallic / not reported0.0000Stable11
Mn2NiSnMetallic / not reported0.1874Unstable10
TiInCu0.18 eV0.0153Near hull (likely stable)—0
TiFeGe20.24 eV0.0000On hull (stable)—0
TiNi2SnMetallic / not reported0.0294Metastable11
VGaPd0.19 eV0.3103Above hull—0
VInPd0.18 eV0.4123Above hull—0
Cu2GaTi0.04 eV0.0000On hull (stable)—0
PdSiTi0.41 eV0.0000On hull (stable)—0
Ti3(CuSn)40.21 eV0.0734Metastable—0
Ti3(NiSb)40.71 eV0.0000On hull (stable)—0
Ti3(SbPd)40.64 eV0.0000On hull (stable)—0
Reference

Frequently Asked Questions

How many heusler alloys are in the database?

3,805 heusler alloys are tracked, of which 0 have multi-source DFT validation and 13 have documented synthesis routes.

More questions
What is the most data-rich heusler alloy?
NiSnTi is the most thoroughly characterized, with 8 reported structures.
Which heusler alloy has the widest band gap?
Among the top compounds, TiNiSb has the widest reported DFT band gap (3.17 eV).
What makes Heusler alloys unique compared to other magnetic materials?
Heusler alloys are unique due to their highly ordered cubic crystal structure and the ability to tune their electronic and magnetic properties by substituting elements on specific lattice sites, allowing for the creation of half-metals and multifunctional materials.
How are Heusler alloys used in spintronics?
They are used in spintronics because many Heusler alloys exhibit half-metallicity, meaning they conduct electrons of only one spin orientation, which is essential for creating efficient spin-polarized devices like magnetic tunnel junctions.
What is the magnetic shape memory effect in Heusler alloys?
The magnetic shape memory effect is a phenomenon where certain Heusler alloys, like Ni2MnGa, undergo a significant change in shape or strain when placed in an external magnetic field, caused by the reorientation of martensitic variants.
Can Heusler alloys be used for refrigeration?
Yes, specific Heusler alloys exhibit the magnetocaloric effect, which allows them to heat up or cool down when subjected to a changing magnetic field, providing a foundation for solid-state cooling technologies that do not rely on hazardous refrigerants.
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