SmDy2Ho5Th
Alexandria ALEXAlex-ID: agm005166703 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_275_spg140
SmDy5 Ho2Th Sm(DyHo3)2 Sm2DyHo6
2023-01-19 13:52:06.276278
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005166703).
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 agm005166703
data_agm005166703
_cell_length_a 8.76744
_cell_length_b 8.76744
_cell_length_c 9.71057
_cell_angle_alpha 116.83599
_cell_angle_beta 116.83599
_cell_angle_gamma 90.00000
_cell_volume 574.51464
_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 0.25000 0.75000 0.50000 1.00000
Sm2 Sm 0.75000 0.25000 0.50000 1.00000
Dy1 Dy 0.11444 0.38556 0.00000 1.00000
Dy2 Dy 0.61444 0.11444 0.00000 1.00000
Dy3 Dy 0.38556 0.88556 1.00000 1.00000
Dy4 Dy 0.88556 0.61444 0.00000 1.00000
Ho1 Ho 0.92789 0.42789 0.27249 1.00000
Ho2 Ho 0.65540 0.15540 0.72751 1.00000
Ho3 Ho 0.07211 0.57211 0.72751 1.00000
Ho4 Ho 0.15540 0.07211 0.72751 1.00000
Ho5 Ho 0.57211 0.65540 0.72751 1.00000
Ho6 Ho 0.84460 0.92789 0.27249 1.00000
Ho7 Ho 0.42789 0.34460 0.27249 1.00000
Ho8 Ho 0.34460 0.84460 0.27249 1.00000
Ho9 Ho 0.50000 0.50000 0.00000 1.00000
Ho10 Ho 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.25000 0.25000 0.50000 1.00000
Th2 Th 0.75000 0.75000 0.50000 1.00000
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