Ca2Pr2Y5
Alexandria ALEXAlex-ID: agm005565833 · 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
A2B2C5_493_spg12
Pr2Y7 PrY2 Ca
2023-06-02 10:53:06.229275
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005565833).
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 agm005565833
data_agm005565833
_cell_length_a 3.53134
_cell_length_b 12.27899
_cell_length_c 8.85555
_cell_angle_alpha 58.02257
_cell_angle_beta 90.00010
_cell_angle_gamma 98.26765
_cell_volume 321.00615
_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
Ca1 Ca 0.17235 0.34471 0.68349 1.00000
Ca2 Ca 0.82765 0.65529 0.31651 1.00000
Pr1 Pr 0.40125 0.80250 0.85322 1.00000
Pr2 Pr 0.59875 0.19750 0.14678 1.00000
Y1 Y 0.21713 0.43426 0.20003 1.00000
Y2 Y 0.78287 0.56574 0.79997 1.00000
Y3 Y 0.05564 0.11128 0.55592 1.00000
Y4 Y 0.94436 0.88872 0.44408 1.00000
Y5 Y 0.00000 0.00000 0.00000 1.00000
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