About

This database contains first-principles calculated data for Heusler compounds. The data is generated using density functional theory (DFT) calculations. The database provides a wide range of physical and chemical properties for Heusler compounds, including electronic, magnetic, and structural properties.

• Number of compounds: 27,864 (regular, inverse, and half-Heusler compounds)
• More than 100,000 entries (including various magnetic configurations and structures)
• Properties:
  • Relaxed structures, energies, and magnetic moments: ~ 106,000
  • Electronic bands/DOS: ~ 50,000
  • Phonon: ~ 8,000
  • Curie temperatures: ~ 1,200

Download

• Unified file containing structures and properties
  • Download the latest version (CSV format): Heusler Database (will be soon available)
• Electronic structure
  • Full list of band structures along high-symmetry lines (will be soon available)
  • Full list of electronic DOS (will be soon available)
• Phonons
  • Full inputs for ALAMODE (will be soon available)
• Interactive web interface
  • Heuslerdb dash (accessible only from NIMS network)

References

• E. Xiao and T. Tadano, “High-throughput computational screening of Heusler compounds with phonon considerations for enhanced material discovery”, arXiv:2502.17946

License

• The database is released under the CC BY 4.0 license.

Computational details

• VASP: Structure optimization, band structure, DOS, phonon dispersion, magnetocrystalline anisotropy energy (MAE), Spin polarization, band gaps

  • PREC = A; ENCUT = 520; ADDGRID = .True.; LASPH = .True.
  • ISMEAR = 2; SIGMA = 0.05 for structural opt., and ISMEAR = 2; SIGMA = 0.1 for phonon calculations, ISMEAR = -5 for DOS and MAE.
  • LREAL is set to Auto except for phonon and MAE calculations, where it is set to False.
  • EDIFF is set to 1.0e-7 for structure optimization and 1.0e-8 for phonon calculations and MAE calculations.
  • EDIFFG = 1.0e-4 for structure optimization with ISIF = 3
  • KSPACING = 0.2 is used except for the cubic or tetragonal lattice. For non-orthogonal lattices, we used pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_vol with a density of 450 per Å^-3.
  • GGA-PBE functional is used for all calculations.
  • No Spin-orbit coupling (except for MAE) and no Hubbard U correction are considered.
  • Pseudopotentials: PBE_54
• ALAMODE: Phonon band structure, phonon DOS, thermal conductivity
  • \(2\sqrt{2} \times 2\sqrt{2}\times 2\) conventional supercell is used for phonon calculations.
  • For the harmonic force constant calculations, the displacement magnitude is set to 0.01-0.02 Å.
  • qmesh for DOS calculations: 20x20x20
• SPR-KKR: Curie Temperature, Anomalous Hall/Nernst conductivities
  • NKTAB = 500; NE = 48 for Self-consistent field (SCF) computation and Curie Temperature
  • TOL = 1e-08 for SCF computation.
  • Curie Temperatures are computed using ASA and FULLPOT
  • GGA-PBE functional is used for all calculations.

Funding and Computational resources

• MEXT Program: Data Creation and Utilization-Type Material Research and Development Project (Digital Transformation Initiative Center for Magnetic Materials) Grant Number JPMXP1122715503.

• MEXT Program: “Program for Promoting Researches on the Supercomputer Fugaku” (Data-Driven Research Methods Development and Materials Innovation Led by Computational Materials Science; Grant Number JPMXP1020230327) and used computational resources of (supercomputer Fugaku provided by the RIKEN Center for Computational Science ) (Project ID: hp230212)

• Super computer resources at the National Institute for Materials Science (NIMS)

• Super computer resources at the Institute for Solid State Physics, The University of Tokyo