CeSe3Cl5
Alexandria ALEXAlex-ID: agm072190976 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_1099_spg8
CeCl4 Ce(Se2Cl3)2 Se
2024-09-24 07:49:32.516175
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072190976).
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 agm072190976
data_agm072190976
_cell_length_a 4.26998
_cell_length_b 6.96203
_cell_length_c 11.73216
_cell_angle_alpha 77.06341
_cell_angle_beta 101.74055
_cell_angle_gamma 88.94493
_cell_volume 332.05809
_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 0.06881 0.01751 0.00797 1.00000
Se1 Se 0.61474 0.62414 0.50254 1.00000
Se2 Se 0.82264 0.94211 0.46465 1.00000
Se3 Se 0.33436 0.91694 0.58688 1.00000
Cl1 Cl 0.88589 0.43962 0.41052 1.00000
Cl2 Cl 0.96200 0.89504 0.81200 1.00000
Cl3 Cl 0.17678 0.13015 0.20459 1.00000
Cl4 Cl 0.51445 0.26289 0.92361 1.00000
Cl5 Cl 0.62033 0.77161 0.08725 1.00000
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