AcSmY5Er2
Alexandria ALEXAlex-ID: agm005153759 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_269_spg36
Y5Er SmY2 Ac YEr5
2023-01-19 20:46:41.856870
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005153759).
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 agm005153759
data_agm005153759
_cell_length_a 5.57116
_cell_length_b 12.21872
_cell_length_c 9.39380
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.17797
_cell_volume 622.61979
_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
Ac1 Ac 0.60231 0.20462 0.92824 1.00000
Ac2 Ac 0.39769 0.79538 0.42824 1.00000
Sm1 Sm 0.76221 0.52442 0.53536 1.00000
Sm2 Sm 0.23779 0.47558 0.03536 1.00000
Y1 Y 0.39627 0.79254 0.03249 1.00000
Y2 Y 0.74201 0.48403 0.86209 1.00000
Y3 Y 0.47485 0.94970 0.74991 1.00000
Y4 Y 0.31026 0.62051 0.72810 1.00000
Y5 Y 0.00771 0.01542 0.52581 1.00000
Y6 Y 0.60373 0.20746 0.53249 1.00000
Y7 Y 0.25799 0.51597 0.36209 1.00000
Y8 Y 0.52515 0.05030 0.24991 1.00000
Y9 Y 0.68974 0.37949 0.22810 1.00000
Y10 Y 0.99229 0.98458 0.02581 1.00000
Er1 Er 0.88678 0.77356 0.78889 1.00000
Er2 Er 0.16993 0.33986 0.67307 1.00000
Er3 Er 0.11322 0.22644 0.28889 1.00000
Er4 Er 0.83007 0.66014 0.17307 1.00000
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