Pr3YAl8
Alexandria ALEXAlex-ID: agm003585293 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_29_spg160
PrAl2 YAl2
2022-04-03 08:38:14.141205
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003585293).
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
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# CIF generated by HEAS from Alexandria entry agm003585293
data_agm003585293
_cell_length_a 5.67500
_cell_length_b 5.67500
_cell_length_c 9.86142
_cell_angle_alpha 73.27745
_cell_angle_beta 73.27745
_cell_angle_gamma 60.00000
_cell_volume 259.41911
_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 0.37482 0.37482 0.87553 1.00000
Pr2 Pr 0.99996 0.99996 0.00011 1.00000
Pr3 Pr 0.49990 0.49990 0.50030 1.00000
Y1 Y 0.87540 0.87540 0.37381 1.00000
Al1 Al 0.93587 0.43680 0.19053 1.00000
Al2 Al 0.43933 0.93806 0.68454 1.00000
Al3 Al 0.43680 0.43680 0.19053 1.00000
Al4 Al 0.93806 0.93806 0.68454 1.00000
Al5 Al 0.18784 0.18784 0.43648 1.00000
Al6 Al 0.68715 0.68715 0.93856 1.00000
Al7 Al 0.43680 0.93587 0.19053 1.00000
Al8 Al 0.93806 0.43933 0.68454 1.00000
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