K3(Tl2Cd)2
Alexandria ALEXAlex-ID: agm005603082 · 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
A2B3C4_272_spg12
K14(Tl7Cd3)3 K8Tl11 KCd2
2023-06-27 06:16:32.146828
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005603082).
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 agm005603082
data_agm005603082
_cell_length_a 5.44936
_cell_length_b 6.68890
_cell_length_c 9.78001
_cell_angle_alpha 74.08890
_cell_angle_beta 73.82352
_cell_angle_gamma 65.96189
_cell_volume 307.38760
_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 0.30472 0.75587 0.63470 1.00000
K2 K 0.00000 0.00000 0.00000 1.00000
K3 K 0.69528 0.24413 0.36530 1.00000
Tl1 Tl 0.27784 0.37868 0.06563 1.00000
Tl2 Tl 0.72216 0.62132 0.93437 1.00000
Tl3 Tl 0.99761 0.35217 0.65262 1.00000
Tl4 Tl 0.00239 0.64783 0.34738 1.00000
Cd1 Cd 0.45227 0.86074 0.23472 1.00000
Cd2 Cd 0.54773 0.13926 0.76528 1.00000
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