Ir2BrCl8
Alexandria ALEXAlex-ID: agm005995325 · 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
AB2C8_1449_spg12
IrCl4 BrCl IrCl3
2023-09-25 15:10:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005995325).
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 agm005995325
data_agm005995325
_cell_length_a 7.82282
_cell_length_b 8.04945
_cell_length_c 8.04945
_cell_angle_alpha 52.45464
_cell_angle_beta 66.80747
_cell_angle_gamma 66.80748
_cell_volume 361.08185
_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
Ir1 Ir 0.49997 0.24962 0.24962 1.00000
Ir2 Ir 0.50003 0.75038 0.75038 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.48274 0.61264 0.11229 1.00000
Cl2 Cl 0.51726 0.88771 0.38736 1.00000
Cl3 Cl 0.17396 0.31659 0.31659 1.00000
Cl4 Cl 0.82604 0.68341 0.68341 1.00000
Cl5 Cl 0.48274 0.11229 0.61264 1.00000
Cl6 Cl 0.51726 0.38736 0.88771 1.00000
Cl7 Cl 0.83124 0.18785 0.18785 1.00000
Cl8 Cl 0.16876 0.81215 0.81215 1.00000
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