Thermodynamic stability of the MC3D

by Mr Timo Reents (PSI/LMS)

Thursday 31 Oct 2024, 15:00 → 16:00 Europe/Zurich

OVGA/200

Here, we present the Materials Cloud three-dimensional crystals database (MC3D) [1], a DFT optimized and curated structural database of inorganic crystals. The MC3D is fully based on initial experimental structures available in the databases MPDS [2], ICSD [3], and COD [4]. All calculations are managed and driven by the AiiDA [5,6] workflow engine. In this work, we focus on the thermodynamic stability of the materials in the MC3D by calculating the formation energies and inspecting their energies above the convex hull. To improve the agreement between the theoretical and experimental thermodynamic stability, we apply empirical [7] and machine-learning [8] based corrections, and improve upon them, discussing the agreement with experimental data on stability.

[1]  Huber, S.P. et al., Materials Cloud Archive, 2022, 2022.38 (https://mc3d.materialscloud.org)

[2]  The Pauling File http://paulingfile.com/ exposed through the Materials Platform for Data Science https://mpds.io/.

[3]  Zagorac, D. et al., J. Appl. Cryst., 2019, 52, 918-925.

[4]  Gražulis, S. et al., Nucleic Acids Research, 2012, 40, D420-D427.

[5]  Huber, S.P. et al., Sci Data, 2020, 7, 300.

[6]  Uhrin, M. et al., Comp. Mat. Sci., 2021, 187, 110086.

[7]  Stevanović, V. et al., Phys. Rev. B, 2012, 85, 115104.

[8]  Gong, S. et al., JACS Au, 2022, 2, 1964-1977.