Tl2SnH6
Alexandria ALEXAlex-ID: agm005669346 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_381_spg164
Sn TlH3
2023-07-07 09:40:54.508604
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669346).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005669346
data_agm005669346
_cell_length_a 4.42320
_cell_length_b 5.72070
_cell_length_c 5.69796
_cell_angle_alpha 119.91676
_cell_angle_beta 89.95185
_cell_angle_gamma 89.94305
_cell_volume 124.96805
_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
Tl1 Tl 0.34435 0.33290 0.66585 1.00000
Tl2 Tl 0.65555 0.66702 0.33310 1.00000
Sn1 Sn 0.99993 1.00000 0.99994 1.00000
H1 H 0.75979 0.15655 0.84107 1.00000
H2 H 0.76184 0.68471 0.84171 1.00000
H3 H 0.75811 0.15569 0.31503 1.00000
H4 H 0.23821 0.31533 0.15882 1.00000
H5 H 0.24020 0.84365 0.15930 1.00000
H6 H 0.24200 0.84416 0.68513 1.00000
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