K2ReCl5O
Alexandria ALEXAlex-ID: agm005167652 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_207_spg107
K2ReCl6 ReCl4O KCl ReO3
2023-01-25 21:59:34.261258
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005167652).
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 agm005167652
data_agm005167652
_cell_length_a 6.88631
_cell_length_b 6.88631
_cell_length_c 6.88631
_cell_angle_alpha 97.03784
_cell_angle_beta 116.02336
_cell_angle_gamma 116.02336
_cell_volume 242.80510
_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 0.50000 0.24728 0.74728 1.00000
K2 K 0.50000 0.74728 0.24728 1.00000
Re1 Re 1.00000 0.97683 0.97683 1.00000
Cl1 Cl 0.46482 0.23099 0.23099 1.00000
Cl2 Cl 0.53518 0.76617 0.76617 1.00000
Cl3 Cl 0.00000 0.76617 0.23100 1.00000
Cl4 Cl 0.00000 0.23100 0.76617 1.00000
Cl5 Cl 1.00000 0.24462 0.24462 1.00000
O1 O 0.00000 0.78970 0.78970 1.00000
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