Rb2CuAgH4
Alexandria ALEXAlex-ID: agm004769717 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_363_spg70
Rb2AgH3 RbCuH2 RbH7 Ag
2022-07-14 08:53:23.973076
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004769717).
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 agm004769717
data_agm004769717
_cell_length_a 5.02662
_cell_length_b 6.41245
_cell_length_c 10.97449
_cell_angle_alpha 84.85019
_cell_angle_beta 76.76098
_cell_angle_gamma 66.92460
_cell_volume 316.78839
_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
Rb1 Rb 0.17364 1.00000 0.65271 1.00000
Rb2 Rb 0.82636 0.00000 0.34729 1.00000
Rb3 Rb 0.57636 0.50000 0.84729 1.00000
Rb4 Rb 0.92364 0.50000 0.15271 1.00000
Cu1 Cu 0.25000 0.50000 0.50000 1.00000
Cu2 Cu 0.50000 0.00000 0.00000 1.00000
Ag1 Ag 0.75000 0.50000 0.50000 1.00000
Ag2 Ag 0.00000 0.00000 0.00000 1.00000
H1 H 0.32406 0.83649 0.08523 1.00000
H2 H 0.24578 0.16351 0.91477 1.00000
H3 H 0.83945 0.83649 0.91477 1.00000
H4 H 0.59071 0.16351 0.08523 1.00000
H5 H 0.42594 0.66351 0.41477 1.00000
H6 H 0.50422 0.33649 0.58523 1.00000
H7 H 0.91055 0.66351 0.58523 1.00000
H8 H 0.15929 0.33649 0.41477 1.00000
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