The application discloses a new
actinium structure material obtained through
first principle calculation and prediction, and belongs to the technical field of nuclear medical radiotherapy. The structure has an international symbol of Rm, a
space group of 166, belongs to a trigonal
system, a
lattice constant of a=b=c=9.98371 Å, and a
cell angle of α=β=γ=23.3174°. Ac1 is located at (0, 0, 0) in the
cell, Ac2 is located at (0.77754, 0.77754, 0.77754), and Ac3 is located at (0.22246, 0.22246, 0.22246), thereby forming a layered hexagonal stacking structure. The structure has a low energy under normal pressure and is more stable than a traditional Fmm structure considered to be stable. Based on
density functional theory calculation, the structure material has metallic properties, can be used for targeted alpha therapy, causes malignant
cell death through
alpha particle release, and has potential application value in the field of nuclear
medical imaging and radiotherapy.