Ba3In7Sn4
Alexandria ALEXAlex-ID: agm005698559 · 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
A3B4C7_35_spg12
BaIn4 BaSn2 In
2023-06-29 16:55:40.102416
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698559).
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 agm005698559
data_agm005698559
_cell_length_a 4.92683
_cell_length_b 9.90546
_cell_length_c 10.12540
_cell_angle_alpha 71.01904
_cell_angle_beta 75.91915
_cell_angle_gamma 75.59982
_cell_volume 445.42492
_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 0.31436 0.18371 0.18756 1.00000
Ba2 Ba 0.68564 0.81629 0.81244 1.00000
Ba3 Ba 0.00000 0.50000 0.50000 1.00000
In1 In 0.32206 0.81943 0.53646 1.00000
In2 In 0.49606 0.20765 0.80023 1.00000
In3 In 0.84596 0.37468 0.93340 1.00000
In4 In 0.67794 0.18057 0.46354 1.00000
In5 In 0.15404 0.62532 0.06660 1.00000
In6 In 0.00000 0.00000 0.00000 1.00000
In7 In 0.50394 0.79235 0.19977 1.00000
Sn1 Sn 0.65584 0.46783 0.22048 1.00000
Sn2 Sn 0.34416 0.53217 0.77952 1.00000
Sn3 Sn 0.87146 0.90309 0.35399 1.00000
Sn4 Sn 0.12854 0.09691 0.64601 1.00000
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