Pr5(Y6Th)2
Alexandria ALEXAlex-ID: agm005655751 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_257_spg12
Y2Th Y2Th3 PrY2
2023-06-26 18:40:27.792530
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005655751).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005655751
data_agm005655751
_cell_length_a 7.20991
_cell_length_b 14.96165
_cell_length_c 16.44354
_cell_angle_alpha 154.17792
_cell_angle_beta 90.00295
_cell_angle_gamma 103.93725
_cell_volume 643.70328
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr1 Pr 0.25084 0.50166 0.50141 1.00000
Pr2 Pr 0.49988 0.99981 0.40409 1.00000
Pr3 Pr 0.00000 0.00000 0.50000 1.00000
Pr4 Pr 0.50012 0.00019 0.59591 1.00000
Pr5 Pr 0.74916 0.49834 0.49859 1.00000
Y1 Y 0.95954 0.91906 0.10864 1.00000
Y2 Y 0.01793 0.55957 0.95079 1.00000
Y3 Y 0.54171 0.55958 0.95080 1.00000
Y4 Y 0.04456 0.59835 0.38753 1.00000
Y5 Y 0.55386 0.59837 0.38752 1.00000
Y6 Y 0.54048 0.08097 0.88698 1.00000
Y7 Y 0.45952 0.91903 0.11302 1.00000
Y8 Y 0.95544 0.40165 0.61247 1.00000
Y9 Y 0.44614 0.40163 0.61248 1.00000
Y10 Y 0.98207 0.44043 0.04921 1.00000
Y11 Y 0.45829 0.44042 0.04920 1.00000
Y12 Y 0.04046 0.08094 0.89136 1.00000
Th1 Th 0.75011 0.99999 0.99999 1.00000
Th2 Th 0.24989 0.00001 0.00001 1.00000
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