KBaRhCl6
Alexandria ALEXAlex-ID: agm005100305 · 空间群: P312 (#149)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_14_spg149
K3Rh2Cl9 BaCl2 RhCl3
2022-08-13 19:00:35.845125
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100305).
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 agm005100305
data_agm005100305
_cell_length_a 7.16584
_cell_length_b 7.16417
_cell_length_c 6.27160
_cell_angle_alpha 89.99730
_cell_angle_beta 89.99610
_cell_angle_gamma 59.99326
_cell_volume 278.81291
_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 0.66673 0.66653 0.50002 1.00000
Ba1 Ba 0.99998 1.00000 0.00001 1.00000
Rh1 Rh 0.33331 0.33334 0.49998 1.00000
Cl1 Cl 0.06729 0.32730 0.27644 1.00000
Cl2 Cl 0.32707 0.06718 0.72322 1.00000
Cl3 Cl 0.60541 0.32723 0.72351 1.00000
Cl4 Cl 0.06712 0.60563 0.72333 1.00000
Cl5 Cl 0.32723 0.60565 0.27668 1.00000
Cl6 Cl 0.60564 0.06719 0.27671 1.00000
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