Na6Tl2Sn
Alexandria ALEXAlex-ID: agm005606754 · 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
Na2Tl Na15Sn4 NaTl
2023-07-12 21:29:47.213140
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005606754).
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 agm005606754
data_agm005606754
_cell_length_a 3.27740
_cell_length_b 9.42561
_cell_length_c 9.42562
_cell_angle_alpha 60.08921
_cell_angle_beta 89.98254
_cell_angle_gamma 89.98258
_cell_volume 252.38862
_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 0.49843 0.67268 0.99976 1.00000
Na2 Na 0.50157 0.00024 0.32732 1.00000
Na3 Na 0.50157 0.32732 0.00024 1.00000
Na4 Na 0.50000 0.67220 0.32780 1.00000
Na5 Na 0.49843 0.99976 0.67268 1.00000
Na6 Na 0.50000 0.32780 0.67220 1.00000
Tl1 Tl 0.00005 0.33326 0.33327 1.00000
Tl2 Tl 0.99995 0.66674 0.66673 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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