css_table 3
85,344 33,213 12,400 33,213
Deformation Potential Electrical Transport Thermal transport Phonon spectrum
10,387 10,195 10,195 130
Thermal expansion properties Disk usage
123 4.1TB


About our group

@Yang Jiong [jiongy@t.shu.edu.cn]

How to cite

If you are using data from this database in your research, please cite the following papers:

  • Yao, M., Wang, Y., Yang, J. et al. Materials informatics platform with three dimensional structures, workflow and thermoelectric applications. Scientific Data 8, 236 (2021). https://doi.org/10.1038/s41597-021-01022-6
  • If you are using the code for the electrical transport properties, TransOpt, please cite the following paper:

  • Li, X. Yang, J. et al. TransOpt. A code to solve electrical transport properties of semiconductors in constant electron-phonon coupling approximation. Computational Materials Science 186, 110074 (2021). https://doi.org/10.1016/j.commatsci.2020.110074
  • For the ionized impurity scattering implemented in TransOpt, please also cite this paper:

  • Zhang, J., Zhang, Z., Xi, L. et al. Intrinsic defects and the influences on electrical transport properties in quaternary diamond-like compounds: Cd2Cu3In3Te8 as an example. Journal of Materiomics. https://doi.org/10.1016/j.jmat.2022.05.003
  • Information

    The CHGCAR file from VASP is too large,so we do not provide downloads from the web page. You can contact us if you need it.

    How it runs

  • This DB is powered by MongoDB
  • Similar databases produced by other groups include

  • Materials Project
  • Open Quantum Materials Database
  • Automatic Flow for Materials Discovery