Cs2Rb2NiH4
Alexandria ALEXAlex-ID: agm004568014 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D4_4_spg139
RbH CsNiH3 Cs Ni
2022-06-19 14:11:49.342425
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004568014).
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 agm004568014
data_agm004568014
_cell_length_a 7.63247
_cell_length_b 7.63247
_cell_length_c 7.63247
_cell_angle_alpha 102.58679
_cell_angle_beta 113.01928
_cell_angle_gamma 113.01928
_cell_volume 338.62956
_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 0.50000 0.75000 0.25000 1.00000
Cs2 Cs 0.50000 0.25000 0.75000 1.00000
Rb1 Rb 0.00000 0.70700 0.70700 1.00000
Rb2 Rb 1.00000 0.29300 0.29300 1.00000
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
H1 H 0.00000 0.86987 0.13013 1.00000
H2 H 0.73975 0.86987 0.86987 1.00000
H3 H 0.00000 0.13013 0.86987 1.00000
H4 H 0.26025 0.13013 0.13013 1.00000
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