Tb5PrY2
Alexandria ALEXAlex-ID: agm005838136 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_1128_spg15
Tb5Y PrY2 Tb5Pr
2023-09-06 00:05:02
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005838136).
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 agm005838136
data_agm005838136
_cell_length_a 6.65155
_cell_length_b 8.91325
_cell_length_c 11.03718
_cell_angle_alpha 79.18599
_cell_angle_beta 120.18811
_cell_angle_gamma 111.90885
_cell_volume 524.76615
_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 0.86795 0.98502 0.83912 1.00000
Tb2 Tb 0.11709 0.98502 0.66088 1.00000
Tb3 Tb 0.42771 0.79563 0.45110 1.00000
Tb4 Tb 0.36789 0.79561 0.04890 1.00000
Tb5 Tb 0.64227 0.28455 0.25000 1.00000
Tb6 Tb 0.35773 0.71545 0.75000 1.00000
Tb7 Tb 0.57229 0.20437 0.54890 1.00000
Tb8 Tb 0.63211 0.20439 0.95110 1.00000
Tb9 Tb 0.13205 0.01498 0.16088 1.00000
Tb10 Tb 0.88291 0.01498 0.33912 1.00000
Pr1 Pr 0.78906 0.57812 0.74999 1.00000
Pr2 Pr 0.21094 0.42188 0.25001 1.00000
Y1 Y 0.83028 0.62838 0.42373 1.00000
Y2 Y 0.79808 0.62838 0.07627 1.00000
Y3 Y 0.16972 0.37162 0.57627 1.00000
Y4 Y 0.20192 0.37162 0.92373 1.00000
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