ReCl
Alexandria ALEXAlex-ID: agm005497760 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_61_spg194
ReCl3 Re
2023-03-18 18:05:36.164861
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005497760).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005497760
data_agm005497760
_cell_length_a 4.62748
_cell_length_b 4.62748
_cell_length_c 7.38027
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 136.86483
_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
Re1 Re 0.33333 0.66667 0.07283 1.00000
Re2 Re 0.66667 0.33333 0.57283 1.00000
Re3 Re 0.66667 0.33333 0.92717 1.00000
Re4 Re 0.33333 0.66667 0.42717 1.00000
Cl1 Cl 0.00000 0.00000 0.25000 1.00000
Cl2 Cl 0.00000 0.00000 0.75000 1.00000
Cl3 Cl 0.33333 0.66667 0.75000 1.00000
Cl4 Cl 0.66667 0.33333 0.25000 1.00000
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