Cs3Cd2Br3Cl4
Alexandria ALEXAlex-ID: agm004491817 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C3D4_1_spg44
Cs2CdBr4 Cs2Cd(BrCl)2 CsCdCl3
2022-06-17 18:49:30.937485
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004491817).
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 agm004491817
data_agm004491817
_cell_length_a 5.39045
_cell_length_b 5.59121
_cell_length_c 14.64655
_cell_angle_alpha 101.00363
_cell_angle_beta 100.60388
_cell_angle_gamma 90.00000
_cell_volume 425.63667
_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
Cs1 Cs 0.50243 0.50000 0.00000 1.00000
Cs2 Cs 0.31873 0.31676 0.63352 1.00000
Cs3 Cs 0.68520 0.68324 0.36648 1.00000
Cd1 Cd 0.10330 0.10115 0.20229 1.00000
Cd2 Cd 0.90101 0.89885 0.79771 1.00000
Br1 Br 0.00287 0.00000 0.00000 1.00000
Br2 Br 0.09706 0.59469 0.18938 1.00000
Br3 Br 0.90767 0.40531 0.81062 1.00000
Cl1 Cl 0.40322 0.90088 0.80177 1.00000
Cl2 Cl 0.19549 0.19303 0.38606 1.00000
Cl3 Cl 0.80944 0.80697 0.61394 1.00000
Cl4 Cl 0.60145 0.09912 0.19823 1.00000
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