Predicting the ground-state structure of sodium boride

Xin-Ling He,1 Xiao Dong,1 QuanSheng Wu,2 Zhisheng Zhao,3 Qiang Zhu,4 Artem R. Oganov,5,6,7 Yongjun Tian,3 Dongli Yu,3 Xiang-Feng Zhou,1,* and Hui-Tian Wang1,8 1Key Laboratory of Weak-Light Nonlinear Photonics, School of Physics, Nankai University, Tianjin 300071, China 2Institute of Physics, National Centre for Computational Design and Discovery of Novel Materials MARVEL, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland 3State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China 4Department of Physics and Astronomy, High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154, USA 5Skolkovo Institute of Science and Technology, 3 Nobel Street, Moscow 143026, Russia 6Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region 141700, Russia 7International Center for Materials Discovery, Northwestern Polytechnical University, Xi’an 710072, China 8National Laboratory of Solid State Microstructures, Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China