Pr8Nd5Th
Alexandria ALEXAlex-ID: agm006111964 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_167_spg1
Pr PrNd2 Th
2023-08-11 08:05:14.281358
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111964).
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 agm006111964
data_agm006111964
_cell_length_a 8.27870
_cell_length_b 9.78275
_cell_length_c 7.38461
_cell_angle_alpha 100.90426
_cell_angle_beta 102.94455
_cell_angle_gamma 115.04213
_cell_volume 500.01932
_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 0.05931 0.67791 0.97950 1.00000
Pr2 Pr 0.19477 0.11087 0.62526 1.00000
Pr3 Pr 0.91596 0.25476 0.34578 1.00000
Pr4 Pr 0.62012 0.39343 0.04847 1.00000
Pr5 Pr 0.33967 0.53592 0.26795 1.00000
Pr6 Pr 0.48355 0.96017 0.91010 1.00000
Pr7 Pr 0.61896 0.39349 0.55627 1.00000
Pr8 Pr 0.05822 0.67863 0.48720 1.00000
Nd1 Nd 0.91736 0.25424 0.83753 1.00000
Nd2 Nd 0.76226 0.81639 0.18959 1.00000
Nd3 Nd 0.76151 0.81728 0.69847 1.00000
Nd4 Nd 0.48384 0.96525 0.41152 1.00000
Nd5 Nd 0.19466 0.10557 0.12406 1.00000
Th1 Th 0.33980 0.53610 0.76829 1.00000
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