Na2DyCuCl6
Alexandria ALEXAlex-ID: agm005508254 · 空间群: Fm-3m (#225)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1_spg225
Na3DyCl6 Cu3Cl4 DyCl3 Cu
2023-03-20 11:17:36.834253
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508254).
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 agm005508254
data_agm005508254
_cell_length_a 7.23954
_cell_length_b 7.23954
_cell_length_c 7.23954
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 268.29800
_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
Na1 Na 0.75000 0.75000 0.75000 1.00000
Na2 Na 0.25000 0.25000 0.25000 1.00000
Dy1 Dy 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.25544 0.74456 0.25544 1.00000
Cl2 Cl 0.74456 0.25544 0.25544 1.00000
Cl3 Cl 0.74456 0.25544 0.74456 1.00000
Cl4 Cl 0.25544 0.25544 0.74456 1.00000
Cl5 Cl 0.74456 0.74456 0.25544 1.00000
Cl6 Cl 0.25544 0.74456 0.74456 1.00000
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