Superconductive materials with <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>MgB</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>-like structures from data-driven screening
Ze Yu, Tao Bo, Bo Liu, Zhendong Fu, Huan Wang, Sheng Xu, Tian‐Long Xia, Shiliang Li, Sheng Meng, Miao Liu
Abstract
Finding viable superconducting materials is of interest to the physics community, as the superconductors are the playground for manifesting many appealing quantum phenomena. In this paper, we exemplify an end-to-end materials discovery toward ${\mathrm{MgB}}_{2}$-like superconductors, starting from data-driven compound screening to experimental materialization. In addition to the known superconducting compounds, ${\mathrm{CaB}}_{2} ({T}_{c}=9.4--28.6\phantom{\rule{0.16em}{0ex}}\mathrm{K}), {\mathrm{SrGa}}_{2} ({T}_{c}=0.1--2.4\phantom{\rule{0.16em}{0ex}}\mathrm{K}), {\mathrm{BaGa}}_{2} ({T}_{c}=0.3--3.3\phantom{\rule{0.16em}{0ex}}\mathrm{K}), {\mathrm{BaAu}}_{2} ({T}_{c}=0.0--0.5\phantom{\rule{0.16em}{0ex}}\mathrm{K})$, and ${\mathrm{LaCu}}_{2} ({T}_{c}=0.1--2.2\phantom{\rule{0.16em}{0ex}}\mathrm{K})$ are discovered, out of \ensuremath{\sim}182 000 starting structures, to be the most promising superconducting compounds that share similar atomic structures with ${\mathrm{MgB}}_{2}$. Moreover, ${\mathrm{BaGa}}_{2}$ is experimentally synthesized and measured to confirm that the compound is a Bardeen-Cooper-Schrieffer superconductor with ${T}_{c}=0.36\phantom{\rule{0.16em}{0ex}}\mathrm{K}$, in good agreement with our theoretical predictions. In this paper, we provide a study for the ${\mathrm{MgB}}_{2}$-like superconductors and showcase that it is feasible to discover materials via a data-driven approach.