Ba2TlSn8
Alexandria ALEXAlex-ID: agm005986367 · 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
AB2C8_619_spg12
BaTlSn4 BaSn5 BaSn2
2023-09-30 06:32:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005986367).
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 agm005986367
data_agm005986367
_cell_length_a 7.34709
_cell_length_b 6.79585
_cell_length_c 10.67765
_cell_angle_alpha 120.04634
_cell_angle_beta 120.85198
_cell_angle_gamma 57.96996
_cell_volume 368.35960
_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 0.65798 0.65798 0.31596 1.00000
Ba2 Ba 0.34202 0.34202 0.68404 1.00000
Tl1 Tl 0.50000 0.00000 0.00000 1.00000
Sn1 Sn 0.24698 0.26069 0.26469 1.00000
Sn2 Sn 0.98229 0.99600 0.73531 1.00000
Sn3 Sn 0.85080 0.42109 1.00000 1.00000
Sn4 Sn 0.74821 0.24821 0.49642 1.00000
Sn5 Sn 0.25179 0.75179 0.50358 1.00000
Sn6 Sn 0.14920 0.57891 0.00000 1.00000
Sn7 Sn 0.01771 0.00400 0.26469 1.00000
Sn8 Sn 0.75302 0.73931 0.73531 1.00000
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