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Although ZrB12 is a promising advanced material because of the boron cuboctahedron cages, the hardness of ZrB12 remains controversy. Here, we apply first‐principles calculations to study the influence of transition metals (4d‐ and 5d‐) on the hardness and thermodynamic properties of ZrB12. The calculated hardness of ZrB12 is 32.9 GPa, which is in good agreement with the previous theoretical result...
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