In4Sn2Bi5
Alexandria ALEXAlex-ID: agm005683953 · 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
A2B4C5_906_spg12
In Sn Bi
2023-06-21 16:55:11.380929
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005683953).
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 agm005683953
data_agm005683953
_cell_length_a 6.40339
_cell_length_b 6.40339
_cell_length_c 9.22206
_cell_angle_alpha 74.80428
_cell_angle_beta 74.80421
_cell_angle_gamma 84.98052
_cell_volume 352.08423
_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
In1 In 0.35444 0.35444 0.43029 1.00000
In2 In 0.64556 0.64556 0.56971 1.00000
In3 In 0.69850 0.69850 0.90101 1.00000
In4 In 0.30150 0.30150 0.09899 1.00000
Sn1 Sn 0.26917 0.26917 0.77573 1.00000
Sn2 Sn 0.73083 0.73083 0.22427 1.00000
Bi1 Bi 0.77283 0.22577 0.79549 1.00000
Bi2 Bi 0.22717 0.77423 0.20451 1.00000
Bi3 Bi 0.00000 0.00000 0.50000 1.00000
Bi4 Bi 0.22577 0.77283 0.79549 1.00000
Bi5 Bi 0.77423 0.22717 0.20451 1.00000
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