Ce4I5Br2
Alexandria ALEXAlex-ID: agm005680108 · 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
A2B4C5_689_spg12
Ce2Br5 CeI2 Ce
2023-06-21 13:30:13.235150
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005680108).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005680108
data_agm005680108
_cell_length_a 4.19999
_cell_length_b 11.33922
_cell_length_c 10.53645
_cell_angle_alpha 97.13981
_cell_angle_beta 101.49649
_cell_angle_gamma 90.00000
_cell_volume 487.75552
_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 0.32007 0.48328 0.64014 1.00000
Ce2 Ce 0.02908 0.20954 0.05816 1.00000
Ce3 Ce 0.67993 0.51672 0.35986 1.00000
Ce4 Ce 0.97092 0.79046 0.94184 1.00000
I1 I 0.87831 0.29332 0.75662 1.00000
I2 I 0.12169 0.70668 0.24338 1.00000
I3 I 0.81001 0.71162 0.62001 1.00000
I4 I 0.50000 0.00000 0.00000 1.00000
I5 I 0.18999 0.28838 0.37999 1.00000
Br1 Br 0.45594 0.60737 0.91188 1.00000
Br2 Br 0.54406 0.39263 0.08812 1.00000
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