In9(SnBi2)2
Alexandria ALEXAlex-ID: agm005646144 · 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
A2B4C9_133_spg12
In Sn Bi
2023-06-15 13:07:21.445971
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646144).
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 agm005646144
data_agm005646144
_cell_length_a 5.74129
_cell_length_b 5.59604
_cell_length_c 16.01397
_cell_angle_alpha 83.73830
_cell_angle_beta 89.93004
_cell_angle_gamma 120.84994
_cell_volume 438.08812
_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 0.95880 0.92201 0.29980 1.00000
In2 In 0.04120 0.07799 0.70020 1.00000
In3 In 0.03043 0.05672 0.89862 1.00000
In4 In 0.96957 0.94328 0.10138 1.00000
In5 In 0.33290 0.66372 0.54480 1.00000
In6 In 0.66710 0.33628 0.45520 1.00000
In7 In 0.64302 0.29023 0.06701 1.00000
In8 In 0.35698 0.70977 0.93299 1.00000
In9 In 0.00000 0.00000 0.50000 1.00000
Sn1 Sn 0.37410 0.74426 0.73589 1.00000
Sn2 Sn 0.62590 0.25574 0.26411 1.00000
Bi1 Bi 0.28660 0.57753 0.34245 1.00000
Bi2 Bi 0.71340 0.42247 0.65755 1.00000
Bi3 Bi 0.70063 0.39674 0.86643 1.00000
Bi4 Bi 0.29937 0.60326 0.13357 1.00000
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