Sm(Y5Tm2)2
Alexandria ALEXAlex-ID: agm005997309 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C10_7_spg87
Y5Tm SmY2 YTm2
2023-08-08 18:38:26.204081
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005997309).
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 agm005997309
data_agm005997309
_cell_length_a 7.67568
_cell_length_b 9.39524
_cell_length_c 9.39524
_cell_angle_alpha 80.39455
_cell_angle_beta 65.89010
_cell_angle_gamma 65.89010
_cell_volume 564.48078
_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
Sm1 Sm 0.00000 0.00000 0.00000 1.00000
Y1 Y 0.25000 0.50000 0.50000 1.00000
Y2 Y 0.64682 0.30120 0.90066 1.00000
Y3 Y 0.05198 0.09934 0.30120 1.00000
Y4 Y 0.45252 0.90066 0.69880 1.00000
Y5 Y 0.84868 0.69880 0.09934 1.00000
Y6 Y 0.35318 0.69880 0.09934 1.00000
Y7 Y 0.75000 0.50000 0.50000 1.00000
Y8 Y 0.15132 0.30120 0.90066 1.00000
Y9 Y 0.54748 0.09934 0.30120 1.00000
Y10 Y 0.94802 0.90066 0.69880 1.00000
Tm1 Tm 0.40032 0.79801 0.40136 1.00000
Tm2 Tm 0.80168 0.59864 0.79801 1.00000
Tm3 Tm 0.19832 0.40136 0.20199 1.00000
Tm4 Tm 0.59968 0.20199 0.59864 1.00000
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