K4Cd5In3
Alexandria ALEXAlex-ID: agm005693528 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C5_53_spg12
K8In11 K3Cd16 KCd2
2023-06-29 12:15:25.224503
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693528).
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 agm005693528
data_agm005693528
_cell_length_a 5.56527
_cell_length_b 6.97671
_cell_length_c 12.12738
_cell_angle_alpha 84.79746
_cell_angle_beta 76.73561
_cell_angle_gamma 66.49397
_cell_volume 420.27975
_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 0.15274 0.69682 0.99770 1.00000
K2 K 0.17124 0.00651 0.65100 1.00000
K3 K 0.82876 0.99349 0.34900 1.00000
K4 K 0.84726 0.30318 0.00230 1.00000
Cd1 Cd 0.56471 0.99619 0.87440 1.00000
Cd2 Cd 0.00000 0.50000 0.50000 1.00000
Cd3 Cd 0.57210 0.60553 0.25028 1.00000
Cd4 Cd 0.42790 0.39447 0.74972 1.00000
Cd5 Cd 0.43529 0.00381 0.12560 1.00000
In1 In 0.17211 0.40100 0.25479 1.00000
In2 In 0.50000 0.50000 0.50000 1.00000
In3 In 0.82789 0.59900 0.74521 1.00000
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