Tb3Pr5Sm4
Alexandria ALEXAlex-ID: agm005698455 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C5_119_spg2
Tb4Pr3Sm PrSm4 Pr
2023-06-29 13:21:12.835612
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698455).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005698455
data_agm005698455
_cell_length_a 7.29015
_cell_length_b 11.53839
_cell_length_c 13.15415
_cell_angle_alpha 151.30468
_cell_angle_beta 56.40568
_cell_angle_gamma 129.20089
_cell_volume 411.70527
_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 0.58452 0.16733 0.33342 1.00000
Tb2 Tb 0.00000 0.00000 0.50000 1.00000
Tb3 Tb 0.41548 0.83267 0.66658 1.00000
Pr1 Pr 0.33480 0.66526 0.83078 1.00000
Pr2 Pr 0.50000 0.00000 0.50000 1.00000
Pr3 Pr 0.75012 0.49841 0.99878 1.00000
Pr4 Pr 0.24988 0.50159 0.00122 1.00000
Pr5 Pr 0.66520 0.33474 0.16922 1.00000
Sm1 Sm 0.91595 0.83150 0.66577 1.00000
Sm2 Sm 0.83542 0.66958 0.83416 1.00000
Sm3 Sm 0.16458 0.33042 0.16584 1.00000
Sm4 Sm 0.08405 0.16850 0.33423 1.00000
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