Fig. 1: Initial structure of WB4.2 and statistics of the CCS obtained by W-X substitutions. | npj Computational Materials

Fig. 1: Initial structure of WB4.2 and statistics of the CCS obtained by W-X substitutions.

From: Discovery of chemically modified higher tungsten boride by means of hybrid GNN/DFT approach

Fig. 1: Initial structure of WB4.2 and statistics of the CCS obtained by W-X substitutions.The alternative text for this image may have been generated using AI.

a Crystal structure of the 1x1x2 supercell of WB4.2 (20 formula units per cell). The image is obtained using the OVITO program69; b Heatmap of the number of inequivalent structures for sample metal X of the complete CCS via W substitutions and space groups determined prior to DFT relaxations. The empty slots correspond to the absence of certain composition-symmetry combinations. The coloring map corresponds to the logarithm of the number of inequivalent structures (values in the heatmap annotation).

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