CsSeCl5
Alexandria ALEXAlex-ID: agm005779569 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_428_spg71
Cs2SeCl6 SeCl4
2023-07-13 23:48:20.274754
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779569).
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 agm005779569
data_agm005779569
_cell_length_a 6.18651
_cell_length_b 7.88090
_cell_length_c 7.88090
_cell_angle_alpha 65.20073
_cell_angle_beta 66.88991
_cell_angle_gamma 66.88991
_cell_volume 308.63280
_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 0.02933 0.00000 0.00000 1.00000
Se1 Se 0.54998 0.50000 0.50000 1.00000
Cl1 Cl 0.69462 0.29886 0.29886 1.00000
Cl2 Cl 0.90912 0.50000 0.50000 1.00000
Cl3 Cl 0.29234 0.70114 0.70114 1.00000
Cl4 Cl 0.52765 0.21538 0.78462 1.00000
Cl5 Cl 0.52765 0.78462 0.21538 1.00000
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