CsMgFeCl6
Alexandria ALEXAlex-ID: agm005100271 · 空间群: P312 (#149)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_77_spg149
CsFeCl4 MgCl2
2022-12-16 20:07:55.243324
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100271).
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 agm005100271
data_agm005100271
_cell_length_a 6.30555
_cell_length_b 6.30556
_cell_length_c 7.85166
_cell_angle_alpha 90.00267
_cell_angle_beta 89.99747
_cell_angle_gamma 59.99520
_cell_volume 270.34443
_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 0.99998 0.00001 0.99999 1.00000
Mg1 Mg 0.33331 0.33334 0.49999 1.00000
Fe1 Fe 0.66664 0.66667 0.49999 1.00000
Cl1 Cl 0.97406 0.38394 0.32934 1.00000
Cl2 Cl 0.38391 0.97409 0.67064 1.00000
Cl3 Cl 0.64193 0.38400 0.67065 1.00000
Cl4 Cl 0.97399 0.64201 0.67065 1.00000
Cl5 Cl 0.38397 0.64196 0.32933 1.00000
Cl6 Cl 0.64197 0.97403 0.32933 1.00000
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