Ce4Br3Cl7
Alexandria ALEXAlex-ID: agm005694412 · 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
A3B4C7_34_spg12
Ce2Cl5 Ce2Br5
2023-06-29 16:51:51.032738
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694412).
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 agm005694412
data_agm005694412
_cell_length_a 4.49188
_cell_length_b 9.26603
_cell_length_c 10.02047
_cell_angle_alpha 71.79405
_cell_angle_beta 77.04795
_cell_angle_gamma 75.97268
_cell_volume 379.36156
_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
Ce1 Ce 0.67193 0.42619 0.22996 1.00000
Ce2 Ce 0.32807 0.57381 0.77004 1.00000
Ce3 Ce 0.88933 0.92523 0.29610 1.00000
Ce4 Ce 0.11067 0.07477 0.70390 1.00000
Br1 Br 0.30774 0.18399 0.20053 1.00000
Br2 Br 0.69226 0.81601 0.79947 1.00000
Br3 Br 0.00000 0.50000 0.50000 1.00000
Cl1 Cl 0.31305 0.85112 0.52278 1.00000
Cl2 Cl 0.49171 0.24922 0.76736 1.00000
Cl3 Cl 0.83078 0.41292 0.92551 1.00000
Cl4 Cl 0.68695 0.14888 0.47722 1.00000
Cl5 Cl 0.16922 0.58708 0.07449 1.00000
Cl6 Cl 0.00000 0.00000 0.00000 1.00000
Cl7 Cl 0.50829 0.75078 0.23264 1.00000
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