Tb3Pm8Y3
Alexandria ALEXAlex-ID: agm005690842 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_31_spg71
Pm5Y PmY2 Tb5Pm3
2023-06-29 11:46:46.028819
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690842).
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 agm005690842
data_agm005690842
_cell_length_a 5.69276
_cell_length_b 9.77202
_cell_length_c 9.77201
_cell_angle_alpha 101.66484
_cell_angle_beta 73.06495
_cell_angle_gamma 73.06494
_cell_volume 472.38606
_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 0.50000 0.00000 0.00000 1.00000
Tb2 Tb 0.00000 0.81848 0.18152 1.00000
Tb3 Tb 1.00000 0.18152 0.81848 1.00000
Pm1 Pm 0.65785 0.11766 0.56665 1.00000
Pm2 Pm 0.34215 0.88234 0.43335 1.00000
Pm3 Pm 0.65785 0.56665 0.11766 1.00000
Pm4 Pm 0.34215 0.43335 0.88234 1.00000
Pm5 Pm 0.83829 0.76549 0.55791 1.00000
Pm6 Pm 0.16171 0.23451 0.44209 1.00000
Pm7 Pm 0.83829 0.55791 0.76549 1.00000
Pm8 Pm 0.16171 0.44209 0.23451 1.00000
Y1 Y 0.50000 0.50000 0.50000 1.00000
Y2 Y 0.80280 0.19722 0.19722 1.00000
Y3 Y 0.19720 0.80278 0.80278 1.00000
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