TbPr5Nd2Th
Alexandria ALEXAlex-ID: agm005165809 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_252_spg36
PrNd2 Tb4PrNd3 Tb2Th3 Pr
2023-01-19 13:54:36.381865
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005165809).
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 agm005165809
data_agm005165809
_cell_length_a 5.50735
_cell_length_b 11.43547
_cell_length_c 10.63561
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.93383
_cell_volume 650.11161
_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
Tb1 Tb 0.60236 0.20472 0.00823 1.00000
Tb2 Tb 0.39764 0.79528 0.50823 1.00000
Pr1 Pr 0.37203 0.74406 0.00821 1.00000
Pr2 Pr 0.72298 0.44595 0.81669 1.00000
Pr3 Pr 0.50001 0.00002 0.75816 1.00000
Pr4 Pr 0.27700 0.55399 0.69971 1.00000
Pr5 Pr 0.00171 0.00342 0.50827 1.00000
Pr6 Pr 0.62797 0.25594 0.50821 1.00000
Pr7 Pr 0.27702 0.55405 0.31669 1.00000
Pr8 Pr 0.49999 0.99998 0.25816 1.00000
Pr9 Pr 0.72300 0.44601 0.19971 1.00000
Pr10 Pr 0.99829 0.99658 0.00827 1.00000
Nd1 Nd 0.88697 0.77394 0.75462 1.00000
Nd2 Nd 0.11306 0.22613 0.76187 1.00000
Nd3 Nd 0.11303 0.22606 0.25462 1.00000
Nd4 Nd 0.88694 0.77387 0.26187 1.00000
Th1 Th 0.78833 0.57665 0.50821 1.00000
Th2 Th 0.21167 0.42335 0.00821 1.00000
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