Ba3(TlSn)4
Alexandria ALEXAlex-ID: agm005708298 · 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
A3B4C4_0_spg71
Ba3Tl11 Ba3Sn5 Tl
2023-07-02 01:53:42.658575
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005708298).
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 agm005708298
data_agm005708298
_cell_length_a 4.95912
_cell_length_b 5.38459
_cell_length_c 15.17670
_cell_angle_alpha 78.42507
_cell_angle_beta 80.53314
_cell_angle_gamma 89.92179
_cell_volume 391.40174
_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
Ba1 Ba 0.64734 0.17583 0.70443 1.00000
Ba2 Ba 0.35264 0.82422 0.29557 1.00000
Ba3 Ba 0.99998 0.99998 0.00001 1.00000
Tl1 Tl 0.09307 0.72502 0.81383 1.00000
Tl2 Tl 0.24647 0.23704 0.50799 1.00000
Tl3 Tl 0.75352 0.76301 0.49201 1.00000
Tl4 Tl 0.90689 0.27499 0.18617 1.00000
Sn1 Sn 0.54700 0.46389 0.90558 1.00000
Sn2 Sn 0.45297 0.53612 0.09442 1.00000
Sn3 Sn 0.81025 0.31652 0.38159 1.00000
Sn4 Sn 0.18973 0.68353 0.61840 1.00000
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