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
4,102
Multi-Source DFT
234
With Synthesis Routes
0
Avg. Agreement
0.87 / 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)20
FeSbV0.35 eV0.0000On hull (stable)30
Co1Sb1Ti11.04 eV0.0000On hull (stable)10
Fe2Sb2V20.35 eV0.0000On hull (stable)20
Al4Cu4Ti4Metallic / not reported0.0437Metastable30
Ni1Sn1Ti10.45 eV0.0000On hull (stable)10
GaMnPd20.01 eV0.0161Near hull (likely stable)20
Fe2Sn1Ti10.05 eV0.0000On hull (stable)10
Fe2SnTi0.05 eV0.0000On hull (stable)20
Al4Ni4V4Metallic / not reported0.8146Above hull30
Cu2Ga1Ti10.04 eV0.0000On hull (stable)10
Fe2Ge1Ti10.17 eV0.0000On hull (stable)10
Ga1Mn1Pd20.01 eV0.0161Near hull (likely stable)10
Cu1Ga1Ti20.02 eV2.9254Above hull10
Fe2Si1Ti10.40 eV0.0000On hull (stable)10
Fe1Sb1V10.35 eV0.0000On hull (stable)10
MnNi2SbMetallic / not reported0.0682Metastable40
TiNiSn0.45 eV0.0000On hull (stable)10
Ni2Sn2Ti20.45 eV0.0000On hull (stable)10
Ni4Sn4Ti40.45 eV0.0000On hull (stable)10
Al2Cu2Ti2Metallic / not reported0.0437Metastable30
CrInNi2Metallic / not reported0.1529Above hull40
Pd1Si1Ti10.41 eV0.0000On hull (stable)10
Al3Cu3Ti3Metallic / not reported0.0437Metastable20
Pd1Sn1Ti10.20 eV0.0000On hull (stable)10
VFeSb0.35 eV0.0000On hull (stable)10
MnGaPd20.01 eV0.0161Near hull (likely stable)10
Fe4Sb4V40.35 eV0.0000On hull (stable)10
TiSiPd0.41 eV0.0000On hull (stable)10
Mn2FeGe50.43 eV0.0027Near hull (likely stable)10
PdSnTi0.20 eV0.0000On hull (stable)10
Co4Sb4Ti41.04 eV0.0000On hull (stable)10
Cu2GaTi0.04 eV0.0000On hull (stable)10
Fe24Si12Ti120.40 eV0.0000On hull (stable)10
MnNiSbMetallic / not reported0.0000On hull (stable)20
Pd4Si4Ti40.41 eV0.0000On hull (stable)10
PdSiTi0.41 eV0.0000On hull (stable)10
TiGaCu20.04 eV0.0000On hull (stable)10
CuGaTi20.02 eV2.9254Above hull10
Fe2SiTi0.40 eV0.0000On hull (stable)10
Fe4Ge20Mn80.43 eV0.0027Near hull (likely stable)10
FeGe5Mn20.43 eV0.0027Near hull (likely stable)10
Pd24Sn24Ti240.20 eV0.0000On hull (stable)10
Pd4Sn4Ti40.20 eV0.0000On hull (stable)10
TiCoSb1.04 eV0.0000On hull (stable)10
TiFe2Ge0.17 eV0.0000On hull (stable)10
TiFe2Si0.40 eV0.0000On hull (stable)10
TiFe2Sn0.05 eV0.0000On hull (stable)10
TiSnPd0.20 eV0.0000On hull (stable)10
Mn2NiSnMetallic / not reported0.1874Above hull20
Reference

Frequently Asked Questions

How many heusler alloys are in the database?

4,102 heusler alloys are tracked, of which 234 have multi-source DFT validation and 0 have documented synthesis routes.

More questions
What is the most data-rich heusler alloy?
NiSnTi is the most thoroughly characterized, with 12 reported structures.
Which heusler alloy has the widest band gap?
Among the top compounds, Co1Sb1Ti1 has the widest reported DFT band gap (1.04 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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