KReH8
Alexandria ALEXAlex-ID: agm080885531 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC8_360_spg1
Re8H K2ReH9 H2
2025-02-26 21:58:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080885531).
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 agm080885531
data_agm080885531
_cell_length_a 5.45801
_cell_length_b 5.53443
_cell_length_c 5.45508
_cell_angle_alpha 142.50823
_cell_angle_beta 103.88461
_cell_angle_gamma 87.46114
_cell_volume 94.33987
_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
K1 K 0.23652 0.58640 0.94959 1.00000
Re1 Re 0.70947 0.05796 0.94852 1.00000
H1 H 0.91963 0.25417 0.93149 1.00000
H2 H 0.42702 0.14831 0.04015 1.00000
H3 H 0.71054 0.14902 0.32266 1.00000
H4 H 0.02460 0.13351 0.18035 1.00000
H5 H 0.71101 0.70612 0.88085 1.00000
H6 H 0.42592 0.70502 0.59633 1.00000
H7 H 0.78500 0.62797 0.44206 1.00000
H8 H 0.55029 0.13153 0.70802 1.00000
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