K6CdAg2
Alexandria ALEXAlex-ID: agm005698261 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_712_spg71
KCdAg K K2Ag3
2023-07-08 06:57:12.262725
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698261).
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 agm005698261
data_agm005698261
_cell_length_a 10.24132
_cell_length_b 10.24132
_cell_length_c 10.24132
_cell_angle_alpha 103.64479
_cell_angle_beta 112.79564
_cell_angle_gamma 112.12649
_cell_volume 820.52980
_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 0.46722 0.28331 0.18391 1.00000
K2 K 0.53278 0.71669 0.81609 1.00000
K3 K 0.90060 0.71669 0.18391 1.00000
K4 K 0.09940 0.28331 0.81609 1.00000
K5 K 0.20065 0.76027 0.96092 1.00000
K6 K 0.79935 0.23973 0.03908 1.00000
K7 K 0.79935 0.76027 0.55962 1.00000
K8 K 0.20065 0.23973 0.44038 1.00000
K9 K 0.30213 0.97489 0.67276 1.00000
K10 K 0.69787 0.02511 0.32724 1.00000
K11 K 0.69787 0.37062 0.67276 1.00000
K12 K 0.30213 0.62938 0.32724 1.00000
Cd1 Cd 0.00000 0.50000 0.50000 1.00000
Cd2 Cd 0.00000 0.00000 0.00000 1.00000
Ag1 Ag 0.50000 0.38796 0.88796 1.00000
Ag2 Ag 0.50000 0.61204 0.11204 1.00000
Ag3 Ag 0.36712 1.00000 0.36712 1.00000
Ag4 Ag 0.63288 0.00000 0.63288 1.00000
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