Cs(SnBi2)4
Alexandria ALEXAlex-ID: agm098124669 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1755_spg8
Cs4Sn23 CsBi2 Bi
2025-06-19 00:37:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098124669).
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 agm098124669
data_agm098124669
_cell_length_a 5.43590
_cell_length_b 9.21536
_cell_length_c 10.02648
_cell_angle_alpha 74.12755
_cell_angle_beta 74.11943
_cell_angle_gamma 90.17251
_cell_volume 463.02743
_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
Cs1 Cs 0.12107 0.00968 0.06274 1.00000
Sn1 Sn 0.77867 0.06519 0.74406 1.00000
Sn2 Sn 0.15655 0.52635 0.00197 1.00000
Sn3 Sn 0.94488 0.56451 0.41268 1.00000
Sn4 Sn 0.87375 0.82426 0.55330 1.00000
Bi1 Bi 0.56889 0.32702 0.17419 1.00000
Bi2 Bi 0.52496 0.67079 0.25557 1.00000
Bi3 Bi 0.32558 0.52811 0.66499 1.00000
Bi4 Bi 0.35162 0.20197 0.60216 1.00000
Bi5 Bi 0.45391 0.95425 0.39693 1.00000
Bi6 Bi 0.95751 0.24004 0.39356 1.00000
Bi7 Bi 0.73758 0.36622 0.83366 1.00000
Bi8 Bi 0.70502 0.72163 0.90420 1.00000
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