K2Tl3SnCl6
Alexandria ALEXAlex-ID: agm004635474 · 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
AB2C3D6_175_spg12
KTl3Cl4 K6SnCl8 KSnCl3 Sn
2022-06-27 01:08:02.804431
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635474).
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 agm004635474
data_agm004635474
_cell_length_a 7.51862
_cell_length_b 7.51862
_cell_length_c 8.47395
_cell_angle_alpha 98.68473
_cell_angle_beta 98.68473
_cell_angle_gamma 120.50634
_cell_volume 393.14244
_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 0.33539 0.66461 0.00000 1.00000
K2 K 0.66461 0.33539 0.00000 1.00000
Tl1 Tl 0.17658 0.82342 0.50000 1.00000
Tl2 Tl 0.82342 0.17658 0.50000 1.00000
Tl3 Tl 0.50000 0.50000 0.50000 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.92741 0.61825 0.78555 1.00000
Cl2 Cl 0.76946 0.76946 0.22442 1.00000
Cl3 Cl 0.07259 0.38175 0.21445 1.00000
Cl4 Cl 0.61825 0.92741 0.78555 1.00000
Cl5 Cl 0.23054 0.23054 0.77558 1.00000
Cl6 Cl 0.38175 0.07259 0.21445 1.00000
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