We constructed a simple but effective model to predict the layered intergrowth structures by combining the self-assembly phenomenon in confined space and the sandwich configuration of layered materials. In this model, a two-dimensional confined space is constructed by two known block layers, such as the Fe2As2 block of iron-based superconductors. Then, the crystal structure prediction is carried out only inside the confined space to search for brand-new block layers. We realized this model on the basis of the USPEX9.4 code. In the test, the already existing iron-based superconductors can be always successfully found, such as Ba2Ti2Fe2As4O, Sr3Sc2Fe2As2O5, Sr4V2Fe2As2O6, and so on. The comparison test suggests that our model has remarkable advantages in searching for intergrowth structures. With this space confinement prediction model, a structure prediction of layered intergrowth materials even with up to six elements can be performed with an acceptable machine time consumption. So far, we have done some multi-composition crystal structure predictions of iron-based superconductor, and found several stable and metastable structures, such as Ba2Fe2As3, Eu2Fe2As3, La2O2ClFeAs, LiOMn2As,Li4OFe2As2.
@article{arxiv.2204.02355,
title = {ConfPred: A layered intergrowth structure prediction model based on confinement self-assembly in two-dimensional interlayer space},
author = {Hao Jiang and HuiXiang Chen and GuangHan Cao},
journal= {arXiv preprint arXiv:2204.02355},
year = {2022}
}