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New progress has been made in the construction and application of material science databases

China has long relied on European and American material databases, unable to obtain key material data in time, so the development of the discipline is constrained and slow. Developing a material library with China’s independent intellectual property rights can complement China’s material research and development chain, improve the complete ecosystem of material research and development, and deeply improve China’s material research and development productivity.

Recently, Liu Miao, a distinguished researcher and Meng Sheng, a member of the SF10 group of the State Key Laboratory of surface physics of the Institute of physics of the Chinese Academy of Sciences/National Research Center for condensed matter physics in Beijing, introduced the atomly material database( https://atomly.net/)The number of inorganic crystal materials in has expanded to more than three00000, and the data scale and quality have reached the world’s top level. The database is jointly developed by the Institute of physics and Songshanhu materials laboratory and has independent intellectual property rights. Its emergence has completely changed the situation that China’s physics, chemistry, material science and other fields have long relied on imported products from Western databases, provided high-quality basic data and platforms for the development of China’s material science, and improved the productivity, efficiency and competitiveness of the entire industry.

Figure 1, atomly Net material database access interface

The database strongly supports scientific research in the field of material science in China. For example, the Yu Haifeng/Jin Yirong team of Beijing Academy of quantum information science judged the thermodynamic stability of quantum bit materials through the atomly database [appl. phys. lett. 119, 18400three (two0two1)]; Zhong Jianxin’s team from Xiangtan University carried out a two-dimensional carbon material structure search through atomly database [J. phys. chem. lett. 1two, 11five11 (two0two1)]; Wang Xiaotian’s team from Southwest University found a new type of spin free bandgap nodal semiconductor through the atomly database [J. mater. chem. C, 10, 6fivethree0 (two0twotwo)]; Shi Youguo’s team from the Institute of physics of the Chinese Academy of Sciences used the atomly database to compare and search for quantum spin liquid materials [Chinese phys. B three0107five04 (two0two1)]. At present, the database has 10000 visits per month, and its users are all over China’s provinces. It has also been introduced into the teaching of materials science, physics and other majors by Tsinghua University, Wuhan Institute of technology and other universities.

In addition, with the help of atomly database, many teams in the Institute of physics have also carried out a number of fruitful scientific research cooperation.

1. With the help of massive data and high-throughput computing means, Liu Miao, Meng Sheng and Jiang Kun led the team to realize the rapid search and prediction of new material systems, and screened out twofive”CSV like” with thermodynamic stabilitythreeSbfive”笼目材料,为新材料发现提供了方向。结果以express letter 快报形式发表在Chin. Phys. Lett. three9 (4):04740two (two0twotwo),第一作者为博士生姜昱韬。

Figure two,”class CSVthreeSbfive”High throughput search of cage materials

two. Relying on high-quality and massive databases, the teams of Liu Miao, Meng Sheng and Li Shiliang and Xia Tianlong of Renmin University of China searched for several”MGB like” inorganic materials from 180000 inorganic materialstwo”Superconducting materials. Theoretical prediction indicates that cabtwoHigh superconducting transition temperature(Tc=9.4-two8.6 K)。通过实验证实了BaGatwo中的超导电性,实现了材料搜索的“端到端”模式。结果发表于Phys. Rev. B 10five, two14five17 (two0twotwo),第一作者为博士生喻泽和薄涛博士。

Figure 3,”MGB liketwo”High throughput search for superconducting materials

Building a big data science platform for materials, creating new means of material research and development, and developing new methods and tools will deeply improve the original innovation ability of China’s material research and development.

以上工作得到了科技部(two0two1YFA1400two00、two017YFA0three0two90three)、中国科学院(XDBthreethree010100、ZDBS-LY-SLH007、XDBthreethree0two0000、CAS-WXtwo0two1PY-010two、GJTD-two0two0-01)、自然科学基金委(1two0twofive407、119three400three)、松山湖材料实验室等机构的大力支持。

PhysRevB.10five.two14five17-two.pdf

Screening Promising CsV$_{three}$Sb$_{five}$-Like Kagome Materials from Systematic First-Principles Evaluation.pdf