Perovskite Neural Network
This application uses a neural network to predict the stability of perovskite crystals, as described in Ye, W.; Chen, C.; Wang, Z.; Chu, I.-H.; Ong, S. P. Deep neural networks for accurate predictions of crystal stability. Nat. Commun. 2018, 9 (1), 3800 DOI: 10.1038/s41467-018-06322-x.
Enter species in the A and B sites of the prototypical ABO3 perovskite crystal.
- Species allowed on A site:
Al3+, Ba2+, Bi3+, Ca2+, Cd2+, Ce3+, Ce4+, Dy3+, Er3+, Gd3+, Ho3+, La3+, Mg2+, Mn2+, Nd3+, Ni2+, Pb2+, Pd2+, Pr3+, Pt2+, Rh3+, Sc3+, Sm3+, Sn4+, Sr2+, Tb3+, Tl3+, Tm3+, Y3+ , Zn2+
- Species allowed on B site:
Al3+, Au3+, Bi3+, Ce3+, Ce4+, Co2+, Co3+, Cr3+, Cu2+, Dy3+, Er3+, Eu3+, Fe2+, Fe3+, Ga3+, Gd3+, Ge4+, Hf4+, Ho3+, In3+, Ir4+, La3+, Lu3+, Mg2+, Mn2+, Mn4+, Mo4+, Nd3+, Ni2+, Os4+, Pb4+, Pd4+, Pr3+, Pt4+, Re4+, Rh3+, Ru4+, Sc3+, Si4+, Sm3+, Sn4+, Ta5+, Tb3+, Tc4+, Ti4+, Tl3+, Tm3+, V 5+, W 4+, Y3+, Zn2+, Zr4+
- "Ba2+" means only one type of species (Ba2+) is present in the site.
- "Ba2+:1 Ca2+:1" means Ba2+ and Ca2+ are present in the site in the ratio of 1:1.
Only 1:1 mixing is allowed in the A and B sites.