K(Tl2Au)6
Alexandria ALEXAlex-ID: agm003685877 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_23_spg166
K(TlAu)2 Tl2Au Tl
2022-04-12 23:30:37.861943
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003685877).
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 agm003685877
data_agm003685877
_cell_length_a 8.72234
_cell_length_b 8.72234
_cell_length_c 8.72234
_cell_angle_alpha 106.76255
_cell_angle_beta 106.76255
_cell_angle_gamma 106.76255
_cell_volume 556.18469
_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
Tl1 Tl 0.88375 0.11625 0.50000 1.00000
Tl2 Tl 0.82784 0.57592 0.57592 1.00000
Tl3 Tl 0.57592 0.57592 0.82784 1.00000
Tl4 Tl 0.42408 0.17216 0.42408 1.00000
Tl5 Tl 0.42408 0.42408 0.17216 1.00000
Tl6 Tl 0.17216 0.42408 0.42408 1.00000
Tl7 Tl 0.11625 0.50000 0.88375 1.00000
Tl8 Tl 0.50000 0.88375 0.11625 1.00000
Tl9 Tl 0.11625 0.88375 0.50000 1.00000
Tl10 Tl 0.88375 0.50000 0.11625 1.00000
Tl11 Tl 0.50000 0.11625 0.88375 1.00000
Tl12 Tl 0.57592 0.82784 0.57592 1.00000
Au1 Au 0.74282 0.26426 0.26426 1.00000
Au2 Au 0.26426 0.26426 0.74282 1.00000
Au3 Au 0.26426 0.74282 0.26426 1.00000
Au4 Au 0.73574 0.73574 0.25718 1.00000
Au5 Au 0.25718 0.73574 0.73574 1.00000
Au6 Au 0.73574 0.25718 0.73574 1.00000
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