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Density of states of full and inverse Heusler magnetic alloys

Robin Hilgers1,2*, Daniel Wortmann1, Stefan Blügel1,2

1 Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich and JARA, Jülich, Germany

2 Department of Physics, RWTH Aachen University, Aachen, Germany

* Corresponding authors emails: robin.hilgers@rwth-aachen.de
DOI10.24435/materialscloud:v5-5z [version v1]

Publication date: Nov 03, 2023

How to cite this record

Robin Hilgers, Daniel Wortmann, Stefan Blügel, Density of states of full and inverse Heusler magnetic alloys, Materials Cloud Archive 2023.166 (2023), https://doi.org/10.24435/materialscloud:v5-5z


The provided AiiDA database contains magnetic electronic structure calculations from a selection of full (L2₁) and inverse (XA) Heusler alloys. The examined crystal structures were taken from the Materials Project database. The data was obtained to examine the spin-polarization of the density of states amongst different compounds. The FLAPW code FLEUR has been combined with the GGA-based PBE functional to compute the structures. Spin-orbit interaction has been considered in second variation within the presented calculations. Complete list of included Heusler compounds: – L2₁: Co₂CrSb, Co₂GeCr, Co₂HfAl, Co₂HfGa, Co₂HfIn, Co₂ScGe, Co₂SnNb, Co₂VZn, Co₂ZnGe, Co₂ZnNb, Co₂ZnTa, Co₂ZrGa, Cu₂FeSn, Cu₂MnSb, Cu₂MnSn, Fe₂CoGa, Fe₂CoGe, Fe₂CoSi, Fe₂CrGa, Fe₂CrSi, Fe₂CrSi, Fe₂CrSn, Fe₂CrSn, Fe₂TaGe, Fe₂TiGa, Fe₂TiIn, FeMn₂P, Ir₂FeGa, Ir₂TcTl, Mn₂CrSi, Mn₂RuSi, Mn₂TaGe, Mn₂VIn, Mn₂WGa, Ni₂FeGa, Ni₂MnSb, Ni₂MnSi, Ni₂MnSn, Rh₂FeGa, Rh₂FeIn, Rh₂FeSn, Rh2MnSi, Rh2MnSn, Rh2TiMn, Rh2ZnFe, Ru2FeGe, Ru2FeSi, Ru2FeSn, Ru2ZrSb, Sc2MnSi, Sc2MnSn, ScCo2Sn, and Ti2CoIr – XA: Fe₂CoGa, Fe₂CoSi, Fe₂NiSi, Mn₂CoGa, Mn₂CoGe, Mn₂CoIn, Mn₂CoSb, Mn₂CoSi, Mn₂CoSn, Mn₂CuGe, Mn₂CuSb, Mn₂NiSb, Mn₂NiSi, Ni₂MnSb, Sc₂MnSi, Sc₂MnSn, Ti₂CoGe, Ti₂CoIn, Ti₂CoSi, Ti₂CuAl, Ti₂FeSi, Ti₂NiAl, Ti₂NiGa, Ti₂NiIn, Ti₂MnSi, Ti₂ZnAl, and V₂NiSb

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File name Size Description
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
50.5 MiB Failed DOS calculation of L21 Mn2WAl which is referenced in one of our upcoming publications
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
8.9 GiB AiiDA database containing 53 L21 Heusler alloy FLAPW DOS results
2.3 KiB UUID's of individual DOS calculations of the L21 Heusler structures
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
8.3 GiB AiiDA database containing 27 XA Heusler alloy FLAPW DOS results
1.2 KiB UUID's of individual DOS calculations of the XA Heusler structures


Files and data are licensed under the terms of the following license: MIT License.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Software (The FLEUR FLAPW code used for computation)
Journal reference (AiiDA framework reference 1)
Journal reference (AiiDA framework reference 2)
Software (Used AiiDA-FLEUR plugin)
Software (Materials science tools used in the AiiDA-FLEUR plugin)


Density of States density-functional theory FLAPW PBE Magnetic Materials Full Heusler Inverse Heusler

Version history:

2023.166 (version v1) [This version] Nov 03, 2023 DOI10.24435/materialscloud:v5-5z