SrDy(H3Au)2
Alexandria ALEXAlex-ID: agm007473947 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_13_spg15
Sr2(H2Au)3 SrAu5 DyH3 H6Au
2025-05-27 20:36:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007473947).
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 agm007473947
data_agm007473947
_cell_length_a 6.58021
_cell_length_b 6.58021
_cell_length_c 7.30526
_cell_angle_alpha 67.90514
_cell_angle_beta 112.09486
_cell_angle_gamma 99.68512
_cell_volume 271.42725
_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
Sr1 Sr 0.61892 0.61892 0.25000 1.00000
Sr2 Sr 0.38108 0.38108 0.75000 1.00000
Dy1 Dy 0.13871 0.13871 0.25000 1.00000
Dy2 Dy 0.86129 0.86129 0.75000 1.00000
H1 H 0.59097 0.89510 0.44188 1.00000
H2 H 0.89510 0.59097 0.05812 1.00000
H3 H 0.40903 0.10490 0.55812 1.00000
H4 H 0.10490 0.40903 0.94188 1.00000
H5 H 0.78055 0.23149 0.55469 1.00000
H6 H 0.23149 0.78055 0.94531 1.00000
H7 H 0.21945 0.76851 0.44531 1.00000
H8 H 0.76851 0.21945 0.05469 1.00000
H9 H 0.42949 0.28598 0.14424 1.00000
H10 H 0.28598 0.42949 0.35576 1.00000
H11 H 0.57051 0.71402 0.85576 1.00000
H12 H 0.71402 0.57051 0.64424 1.00000
Au1 Au 0.89356 0.32391 0.76120 1.00000
Au2 Au 0.32391 0.89356 0.73880 1.00000
Au3 Au 0.10644 0.67609 0.23880 1.00000
Au4 Au 0.67609 0.10644 0.26120 1.00000
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