TbY5Th2
Alexandria ALEXAlex-ID: agm005917455 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_1130_spg74
Tb2Y7 Y2Th Tb5Y
2023-09-11 09:18:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005917455).
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 agm005917455
data_agm005917455
_cell_length_a 9.56662
_cell_length_b 9.56662
_cell_length_c 13.41723
_cell_angle_alpha 45.45438
_cell_angle_beta 45.45441
_cell_angle_gamma 77.31247
_cell_volume 526.40435
_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 0.79509 0.20491 0.25000 1.00000
Tb2 Tb 0.20491 0.79509 0.75000 1.00000
Y1 Y 0.48554 0.51446 0.75000 1.00000
Y2 Y 0.51446 0.48554 0.25000 1.00000
Y3 Y 0.49973 0.99988 0.73232 1.00000
Y4 Y 0.03065 0.96899 0.11854 1.00000
Y5 Y 0.99988 0.49973 0.23232 1.00000
Y6 Y 0.03101 0.96935 0.38146 1.00000
Y7 Y 0.96899 0.03065 0.61854 1.00000
Y8 Y 0.96935 0.03101 0.88146 1.00000
Y9 Y 0.00012 0.50027 0.76768 1.00000
Y10 Y 0.50027 0.00012 0.26768 1.00000
Th1 Th 0.50000 0.00000 0.00000 1.00000
Th2 Th 0.50000 0.50000 0.00000 1.00000
Th3 Th 0.50000 0.50000 0.50000 1.00000
Th4 Th 0.00000 0.50000 0.50000 1.00000
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