CsDyCoCl6
Alexandria ALEXAlex-ID: agm005100368 · 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_14_spg149
Cs3(CoCl4)2 CsDy2Cl7 Co CoCl2
2022-08-12 10:06:45.176916
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100368).
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 agm005100368
data_agm005100368
_cell_length_a 6.69888
_cell_length_b 6.70553
_cell_length_c 7.83007
_cell_angle_alpha 89.88004
_cell_angle_beta 89.75558
_cell_angle_gamma 60.03124
_cell_volume 304.69421
_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 0.00000 0.99994 0.99999 1.00000
Dy1 Dy 0.33362 0.33274 0.49998 1.00000
Co1 Co 0.66728 0.66540 0.49999 1.00000
Cl1 Cl 0.97921 0.38695 0.31378 1.00000
Cl2 Cl 0.39314 0.97976 0.68998 1.00000
Cl3 Cl 0.63382 0.38692 0.68618 1.00000
Cl4 Cl 0.97968 0.63428 0.68668 1.00000
Cl5 Cl 0.38595 0.63431 0.31333 1.00000
Cl6 Cl 0.62705 0.97975 0.31000 1.00000
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