RbEr2H7
Alexandria ALEXAlex-ID: agm006201829 · 空间群: P4/mmm (#123)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_1011_spg123
ErH3 RbH
2023-12-02 07:25:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201829).
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 agm006201829
data_agm006201829
_cell_length_a 4.85973
_cell_length_b 3.43763
_cell_length_c 11.31356
_cell_angle_alpha 107.59585
_cell_angle_beta 77.59273
_cell_angle_gamma 134.97432
_cell_volume 127.44983
_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
H1 H 0.97014 0.70105 0.34802 1.00000
H2 H 0.97633 0.01041 0.64561 1.00000
H3 H 0.47528 0.66568 0.80229 1.00000
H4 H 0.97064 0.04582 0.19134 1.00000
H5 H 0.47322 0.85569 0.49682 1.00000
H6 H 0.47120 0.04581 0.19134 1.00000
H7 H 0.97586 0.66570 0.80229 1.00000
Rb1 Rb 0.97322 0.35571 0.99679 1.00000
Er1 Er 0.47614 0.05186 0.68737 1.00000
Er2 Er 0.47036 0.65965 0.30628 1.00000
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