Cu2RhI6
Alexandria ALEXAlex-ID: agm005757010 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2189_spg12
RhI3 I Cu3I4
2023-07-07 01:28:45.703708
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757010).
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 agm005757010
data_agm005757010
_cell_length_a 3.90753
_cell_length_b 9.64368
_cell_length_c 8.36888
_cell_angle_alpha 103.59132
_cell_angle_beta 103.50062
_cell_angle_gamma 90.00000
_cell_volume 297.56020
_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
Cu1 Cu 0.82317 0.63619 0.64634 1.00000
Cu2 Cu 0.17683 0.36381 0.35366 1.00000
Rh1 Rh 0.50000 0.00000 0.00000 1.00000
I1 I 0.33861 0.83962 0.67721 1.00000
I2 I 0.95836 0.16297 0.91673 1.00000
I3 I 0.64746 0.54406 0.29493 1.00000
I4 I 0.04164 0.83703 0.08327 1.00000
I5 I 0.66139 0.16038 0.32279 1.00000
I6 I 0.35254 0.45594 0.70507 1.00000
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