Rb(FeH3)2
Alexandria ALEXAlex-ID: agm097526014 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_891_spg12
RbH7 FeH Rb3FeH7
2025-04-06 23:37:53
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097526014).
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 agm097526014
data_agm097526014
_cell_length_a 3.60843
_cell_length_b 3.22376
_cell_length_c 7.47014
_cell_angle_alpha 89.95258
_cell_angle_beta 103.97239
_cell_angle_gamma 90.00003
_cell_volume 84.32707
_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 0.27771 0.61112 0.36112 1.00000
Fe1 Fe 0.58110 0.11165 0.96759 1.00000
Fe2 Fe 0.97456 0.11056 0.75458 1.00000
H1 H 0.09161 0.11150 0.98855 1.00000
H2 H 0.86486 0.11074 0.53626 1.00000
H3 H 0.61361 0.61169 0.03356 1.00000
H4 H 0.94189 0.61057 0.68869 1.00000
H5 H 0.69061 0.11149 0.18598 1.00000
H6 H 0.46404 0.11068 0.73368 1.00000
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