K(Cd2Ag)4
Alexandria ALEXAlex-ID: agm003671850 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_2_spg139
KCd9Ag2 CdAg3 K3Cd16
2022-04-20 21:49:25.699436
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003671850).
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 agm003671850
data_agm003671850
_cell_length_a 5.63240
_cell_length_b 7.72566
_cell_length_c 7.72566
_cell_angle_alpha 82.36403
_cell_angle_beta 68.62163
_cell_angle_gamma 68.62163
_cell_volume 291.50378
_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
K1 K 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 0.00000 0.35093 0.64907 1.00000
Cd2 Cd 0.00000 0.64907 0.35093 1.00000
Cd3 Cd 0.35093 0.64907 0.64907 1.00000
Cd4 Cd 0.64907 0.35093 0.35093 1.00000
Cd5 Cd 0.50000 0.77939 0.22061 1.00000
Cd6 Cd 0.50000 0.22061 0.77939 1.00000
Cd7 Cd 0.27939 0.22061 0.22061 1.00000
Cd8 Cd 0.72061 0.77939 0.77939 1.00000
Ag1 Ag 0.00000 0.00000 0.50000 1.00000
Ag2 Ag 0.50000 0.00000 0.50000 1.00000
Ag3 Ag 0.00000 0.50000 0.00000 1.00000
Ag4 Ag 0.50000 0.50000 0.00000 1.00000
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