AcPrY5Er2
Alexandria ALEXAlex-ID: agm005154017 · 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 Ac PrY2 YEr5
2023-01-19 21:42:28.015953
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005154017).
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 agm005154017
data_agm005154017
_cell_length_a 5.59916
_cell_length_b 12.17946
_cell_length_c 9.45329
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.28886
_cell_volume 627.40292
_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 0.60208 0.20416 0.92729 1.00000
Ac2 Ac 0.39792 0.79584 0.42729 1.00000
Pr1 Pr 0.76377 0.52754 0.53369 1.00000
Pr2 Pr 0.23623 0.47246 0.03369 1.00000
Y1 Y 0.39728 0.79456 0.03351 1.00000
Y2 Y 0.74199 0.48399 0.85930 1.00000
Y3 Y 0.47455 0.94910 0.75022 1.00000
Y4 Y 0.31135 0.62269 0.72903 1.00000
Y5 Y 0.00686 0.01373 0.52745 1.00000
Y6 Y 0.60272 0.20544 0.53351 1.00000
Y7 Y 0.25801 0.51601 0.35930 1.00000
Y8 Y 0.52545 0.05090 0.25022 1.00000
Y9 Y 0.68865 0.37731 0.22903 1.00000
Y10 Y 0.99314 0.98627 0.02745 1.00000
Er1 Er 0.88730 0.77461 0.79294 1.00000
Er2 Er 0.16912 0.33823 0.67053 1.00000
Er3 Er 0.11270 0.22539 0.29294 1.00000
Er4 Er 0.83088 0.66177 0.17053 1.00000
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