Rb5FeH6
Alexandria ALEXAlex-ID: agm006529564 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_102_spg12
Rb3FeH7 Fe RbH
2024-02-28 10:51:19.590277
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006529564).
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 agm006529564
data_agm006529564
_cell_length_a 9.42539
_cell_length_b 9.42539
_cell_length_c 6.06937
_cell_angle_alpha 87.36828
_cell_angle_beta 87.36828
_cell_angle_gamma 143.07819
_cell_volume 320.48183
_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 0.13314 0.86686 0.00000 1.00000
Rb2 Rb 0.63058 0.36942 0.50000 1.00000
Rb3 Rb 0.36942 0.63058 0.50000 1.00000
Rb4 Rb 0.50000 0.50000 0.00000 1.00000
Rb5 Rb 0.86686 0.13314 0.00000 1.00000
Fe1 Fe 0.00000 0.00000 0.50000 1.00000
H1 H 0.18412 0.18412 0.67854 1.00000
H2 H 0.78850 0.91126 0.65237 1.00000
H3 H 0.08874 0.21150 0.34763 1.00000
H4 H 0.21150 0.08874 0.34763 1.00000
H5 H 0.91126 0.78850 0.65237 1.00000
H6 H 0.81588 0.81588 0.32146 1.00000
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