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Material Viewer: bd64810b56

CoMgNd2O6 — bd64810b56

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  • Crystal properties

    a 5.43 Å
    b 5.51 Å
    c 7.71 Å
    α 90.0 °
    β 90.1 °
    γ 90.0 °
    Density 6.74 g/cm3
    Space group P21/c (14)
    Chemical system Co-Mg-Nd-O
    Number of sites 20

Data contained in the Graph Networks for Materials Exploration (GNoME) Database is available for use under the terms of the Creative Commons Attribution Noncommercial 4.0 International Licence (CC BY NC 4.0). If you are using this resource please cite the following publications:

  • Merchant, A., Batzner, S., Schoenholz, S.S. et al. "Scaling deep learning for materials discovery". Nature 624, 80-85, 2023. doi: 10.1038/s41586-023-06735-9.
  • De Angelis P., Trezza G., Barletta G., Asinari P., Chiavazzo E. "Energy-GNoME: A Living Database of Selected Materials for Energy Applications". arXiv November 15, 2024. doi: 10.48550/arXiv.2411.10125.

Possible Mg-cathode

The material was identified by AI experts as a potential cathode material for Mg-ion batteries, with a probability of 98.57 ± 1.43 %.1

Possible perovskite

The material was identified by AI experts as a potential perovskite material with a probability of 55.76 ± 21.29 %.1

  • Predicted properties (cathode)

    Value1 Model
    Average voltage 1.676 ± 0.014 V E(3)NN (Mg-cathode)
    Formation energy -2.878 eV/atom GNoME
    Gravimetric capacity 114.606 mAh/g E(3)NN (Mg-cathode)
    Gravimetric energy 192.118 Wh/kg E(3)NN (Mg-cathode)
    Max volume expansion 1.396 ± 0.963 % E(3)NN (Mg-cathode)
    Stability charge 0.000 ± 0.000 eV/atom E(3)NN (Mg-cathode)
    Stability discharge 0.034 ± 0.019 eV/atom E(3)NN (Mg-cathode)
    Volumetric capacity 771.947 mAh/L E(3)NN (Mg-cathode)
    Volumetric energy 1294.042 Wh/L E(3)NN (Mg-cathode)

  • Predicted properties (perovskites)

    Value1 Model
    Band Gap 0.719 ± 0.476 eV E(3)NN (mixed)
    Band Gap 1.513 ± 0.314 eV E(3)NN (pure)
    Formation energy -2.878 eV/atom GNoME

  1. The value after the '±' symbol does not indicate the uncertainty of the model but rather the deviation, specifically the root mean square error (RMSE) among the committee of models used. The value before the symbol represents the mean prediction from the committee. ↩↩↩↩