Ca2SnBi6
Alexandria ALEXAlex-ID: agm005673558 · 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
AB2C6_734_spg12
Bi Sn CaBi2
2023-07-06 13:18:39.544161
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673558).
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 agm005673558
data_agm005673558
_cell_length_a 4.65846
_cell_length_b 8.05426
_cell_length_c 8.62948
_cell_angle_alpha 113.58005
_cell_angle_beta 105.65923
_cell_angle_gamma 90.00000
_cell_volume 283.58548
_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
Ca1 Ca 0.94168 0.17190 0.88335 1.00000
Ca2 Ca 0.05832 0.82810 0.11665 1.00000
Sn1 Sn 0.50000 0.50000 0.00000 1.00000
Bi1 Bi 0.40504 0.84023 0.81008 1.00000
Bi2 Bi 0.59496 0.15977 0.18992 1.00000
Bi3 Bi 0.71054 0.82591 0.42108 1.00000
Bi4 Bi 0.16192 0.52073 0.32384 1.00000
Bi5 Bi 0.28946 0.17409 0.57892 1.00000
Bi6 Bi 0.83808 0.47927 0.67616 1.00000
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