La6CuCl5
Alexandria ALEXAlex-ID: agm006123798 · 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
AB5C6_54_spg12
La2Cl5 La4CuCl3 La
2023-08-24 18:49:01.069533
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006123798).
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 agm006123798
data_agm006123798
_cell_length_a 7.99996
_cell_length_b 6.86292
_cell_length_c 6.89394
_cell_angle_alpha 60.14874
_cell_angle_beta 81.82487
_cell_angle_gamma 73.40023
_cell_volume 314.59779
_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
Cl1 Cl 0.50000 0.15653 0.68694 1.00000
Cl2 Cl 0.00000 0.33166 0.33668 1.00000
Cl3 Cl 0.50000 0.50000 0.00000 1.00000
Cl4 Cl 1.00000 0.66834 0.66332 1.00000
Cl5 Cl 0.50000 0.84347 0.31306 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
La1 La 0.76724 0.07754 0.33734 1.00000
La2 La 0.23276 0.58512 0.33734 1.00000
La3 La 0.22782 0.26268 0.00000 1.00000
La4 La 0.77218 0.73732 1.00000 1.00000
La5 La 0.76724 0.41488 0.66266 1.00000
La6 La 0.23276 0.92246 0.66266 1.00000
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