La8Co3RuCl4
Alexandria ALEXAlex-ID: agm004717469 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_70_spg166
La4Ru La4Co La2Co2Cl La3RuCl3
2023-02-03 09:38:45.405173
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004717469).
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 agm004717469
data_agm004717469
_cell_length_a 8.09081
_cell_length_b 8.99490
_cell_length_c 8.09269
_cell_angle_alpha 116.73595
_cell_angle_beta 119.99233
_cell_angle_gamma 90.00000
_cell_volume 435.87524
_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
La1 La 0.23571 0.70283 0.96793 1.00000
La2 La 0.23541 0.70299 0.47082 1.00000
La3 La 0.26766 0.30411 0.53533 1.00000
La4 La 0.73222 0.70283 0.96793 1.00000
La5 La 0.26778 0.29717 0.03207 1.00000
La6 La 0.73234 0.69589 0.46467 1.00000
La7 La 0.76459 0.29701 0.52918 1.00000
La8 La 0.76429 0.29717 0.03207 1.00000
Co1 Co 0.50000 0.50000 0.00000 1.00000
Co2 Co 0.50000 0.50000 0.50000 1.00000
Co3 Co 0.00000 0.50000 0.50000 1.00000
Ru1 Ru 0.00000 0.50000 0.00000 1.00000
Cl1 Cl 0.50000 0.00000 0.00000 1.00000
Cl2 Cl 0.50000 0.00000 0.50000 1.00000
Cl3 Cl 0.00000 0.00000 0.00000 1.00000
Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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