K12NaCd5
Alexandria ALEXAlex-ID: agm006080366 · 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
AB5C12_32_spg71
K2Cd3 NaCd2 K
2023-08-10 15:48:59.646117
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006080366).
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 agm006080366
data_agm006080366
_cell_length_a 10.65236
_cell_length_b 10.65236
_cell_length_c 10.65236
_cell_angle_alpha 103.03297
_cell_angle_beta 112.00771
_cell_angle_gamma 113.56300
_cell_volume 921.62961
_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 0.54209 0.81527 0.72682 1.00000
K2 K 0.45791 0.18473 0.27318 1.00000
K3 K 0.91155 0.18473 0.72682 1.00000
K4 K 0.08845 0.81527 0.27318 1.00000
K5 K 0.70124 0.67916 0.38040 1.00000
K6 K 0.29876 0.32084 0.61960 1.00000
K7 K 0.29876 0.67916 0.97792 1.00000
K8 K 0.70124 0.32084 0.02208 1.00000
K9 K 0.80073 0.56598 0.76526 1.00000
K10 K 0.19927 0.43402 0.23474 1.00000
K11 K 0.19927 0.96453 0.76526 1.00000
K12 K 0.80073 0.03547 0.23474 1.00000
Na1 Na 0.00000 0.50000 0.50000 1.00000
Cd1 Cd 0.62932 0.62932 1.00000 1.00000
Cd2 Cd 0.37068 0.37068 0.00000 1.00000
Cd3 Cd 0.50000 0.11109 0.61109 1.00000
Cd4 Cd 0.50000 0.88891 0.38891 1.00000
Cd5 Cd 0.00000 0.00000 0.00000 1.00000
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