Electronic Band Structure Files

This page provides access to electronic band structure files from the DXMag HeuslerDB. These files contain band structure data along high-symmetry k-point paths for Heusler compounds in JSON format.

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Available Band Structure Files

Note: These files contain electronic band structure data for different Heusler compound types and crystal structures. The data is organized by compound type (full, inverse, half) and crystal structure (cubic, tetragonal). Band structures are calculated along high-symmetry k-point paths in the Brillouin zone.

File Name	Structure Type	Description	File Size	Download
Band_json_full_cubic_241229	Full Heusler - Cubic	Electronic band structure for full Heusler compounds in cubic structure	3.72 GB	Download
Band_json_full_tetra_241229	Full Heusler - Tetragonal	Electronic band structure for full Heusler compounds in tetragonal structure	3.03 GB	Download
Band_json_inverse_cubic_241229	Inverse Heusler - Cubic	Electronic band structure for inverse Heusler compounds in cubic structure	4.52 GB	Download
Band_json_inverse_tetra_241229	Inverse Heusler - Tetragonal	Electronic band structure for inverse Heusler compounds in tetragonal structure	4.03 GB	Download
Band_json_half_cubic_241229	Half Heusler - Cubic	Electronic band structure for half Heusler compounds in cubic structure	2.79 GB	Download
Band_json_half_tetra_241229	Half Heusler - Tetragonal	Electronic band structure for half Heusler compounds in tetragonal structure	2.00 GB	Download

File Format

Each archive contains electronic band structure data in JSON format:

Each compound's band structure data is stored in individual JSON files
The data includes k-point coordinates and corresponding eigenvalues (energies in eV)
For spin-polarized calculations, both spin-up and spin-down bands are provided
Band structures are calculated along high-symmetry paths in the Brillouin zone

Archive Decompression

After downloading the tar.xz archive, you can decompress it using the following command in a Unix-like terminal:

tar -xvJf Band_json_full_cubic_241229.tar.xz

Data Structure and Loading

The JSON files are created using pymatgen BandStructureSymmLine objects and serialized with monty.serialization. Each file is named as X2YZ_UUID.json where X2YZ represents the compound formula and UUID is a unique identifier.

Loading Band Structure Data

To load and analyze the band structure data, you can use the following Python code:

import monty.serialization as ms
from pymatgen.electronic_structure.plotter import BSPlotter

# Load the band structure data (returns a pymatgen BandStructureSymmLine object)
bs = ms.loadfn('X2YZ_UUID.json')

# Plot the band structure using pymatgen's built-in plotter
plotter = BSPlotter(bs)
plotter.get_plot(zero_to_efermi=True)
plotter.show()

Required Dependencies

To work with these files, you need to install the following Python packages:

pip install pymatgen monty

Usage and Citation

When using these datasets for research or other purposes, please cite the appropriate publications listed in the References section of the main database page. All data is published under the CC BY 4.0 license.