Table 1 Distribution of W substitution levels (in %) and space groups in the built CCS (prior to DFT relaxations) for Nb-, Ta-, and Mo-substituted structures possessing the lowest FEs by means of the “ME (aflow-FE)” model
From: Discovery of chemically modified higher tungsten boride by means of hybrid GNN/DFT approach
Space group | ||||||
|---|---|---|---|---|---|---|
System | P63/m (176) | \(P\overline{6}\) (174) | \(P\overline{3}\) (147) | P3 (143) | Pm (6) | P1 (1) |
Nb-W-B | 5,10,25,40 | 15,20 | 30,35 | |||
Ta-W-B | 20,80 | 5,10,15,30,55,70,75,85 | 40,45 | 25,60,65 | 35,50 | |
Mo-W-B | 60,80 | 15,45,65,75,85,95 | 30,70,90 | 50, 55 | 20,25,35,40 | |
