CuAg5(BrCl2)2
Alexandria ALEXAlex-ID: agm004680366 · 空间群: Amm2 (#38)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D5_30_spg38
AgCl AgBr Cu3Cl4 Cu
2022-06-23 09:31:15.733734
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004680366).
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 agm004680366
data_agm004680366
_cell_length_a 6.53544
_cell_length_b 6.76226
_cell_length_c 7.88248
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 118.89652
_cell_volume 304.98794
_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 0.44514 0.00000 0.00000 1.00000
Ag1 Ag 0.05944 0.39306 0.23806 1.00000
Ag2 Ag 0.41642 0.00000 0.50000 1.00000
Ag3 Ag 0.05944 0.39306 0.76194 1.00000
Ag4 Ag 0.66638 0.60694 0.76194 1.00000
Ag5 Ag 0.66638 0.60694 0.23806 1.00000
Br1 Br 0.96223 0.66035 0.50000 1.00000
Br2 Br 0.30188 0.33965 0.50000 1.00000
Cl1 Cl 0.66302 1.00000 0.23638 1.00000
Cl2 Cl 0.66302 1.00000 0.76362 1.00000
Cl3 Cl 0.41606 0.32981 0.00000 1.00000
Cl4 Cl 0.08625 0.67019 0.00000 1.00000
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