Na(TlSn3)2
Alexandria ALEXAlex-ID: agm005668520 · 空间群: P6/mmm (#191)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_735_spg191
Tl17Sn12 Na3Sn8 Sn
2023-07-12 21:32:22.215108
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005668520).
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 agm005668520
data_agm005668520
_cell_length_a 3.20190
_cell_length_b 9.56036
_cell_length_c 9.56032
_cell_angle_alpha 60.02670
_cell_angle_beta 90.00479
_cell_angle_gamma 90.00496
_cell_volume 253.51382
_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
Na1 Na 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.00005 0.33331 0.33331 1.00000
Tl2 Tl 0.99995 0.66669 0.66669 1.00000
Sn1 Sn 0.49904 0.67059 0.99995 1.00000
Sn2 Sn 0.50096 0.00005 0.32941 1.00000
Sn3 Sn 0.50096 0.32941 0.00005 1.00000
Sn4 Sn 0.50000 0.67051 0.32949 1.00000
Sn5 Sn 0.49904 0.99995 0.67059 1.00000
Sn6 Sn 0.50000 0.32949 0.67051 1.00000
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