CsDy(H3Au)2
Alexandria ALEXAlex-ID: agm007881111 · 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_573_spg15
DyAu3 CsH6Au DyH3 CsH2Au
2024-02-09 11:50:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007881111).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007881111
data_agm007881111
_cell_length_a 7.18040
_cell_length_b 7.18040
_cell_length_c 5.92636
_cell_angle_alpha 90.43361
_cell_angle_beta 90.43361
_cell_angle_gamma 107.44787
_cell_volume 291.46967
_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
Cs1 Cs 0.39255 0.60745 0.75000 1.00000
Cs2 Cs 0.60745 0.39255 0.25000 1.00000
Dy1 Dy 0.88566 0.11434 0.75000 1.00000
Dy2 Dy 0.11434 0.88566 0.25000 1.00000
H1 H 0.58289 0.13255 0.82582 1.00000
H2 H 0.86745 0.41711 0.67418 1.00000
H3 H 0.41711 0.86745 0.17418 1.00000
H4 H 0.13255 0.58289 0.32582 1.00000
H5 H 0.33562 0.95991 0.51864 1.00000
H6 H 0.04009 0.66438 0.98136 1.00000
H7 H 0.66438 0.04009 0.48136 1.00000
H8 H 0.95991 0.33562 0.01864 1.00000
H9 H 0.22448 0.15761 0.99935 1.00000
H10 H 0.84239 0.77552 0.50065 1.00000
H11 H 0.77552 0.84239 0.00065 1.00000
H12 H 0.15761 0.22448 0.49935 1.00000
Au1 Au 0.06462 0.30875 0.27189 1.00000
Au2 Au 0.69125 0.93538 0.22811 1.00000
Au3 Au 0.93538 0.69125 0.72811 1.00000
Au4 Au 0.30875 0.06462 0.77189 1.00000
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