Ca5Zn2Bi5
Alexandria ALEXAlex-ID: agm005652243 · 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
A2B5C5_18_spg12
Ca9Zn4Bi9 Ca11Bi10 CaBi2
2023-06-18 21:24:33.741572
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652243).
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 agm005652243
data_agm005652243
_cell_length_a 4.64820
_cell_length_b 8.70421
_cell_length_c 9.62602
_cell_angle_alpha 79.67871
_cell_angle_beta 76.02850
_cell_angle_gamma 74.51365
_cell_volume 361.46533
_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 0.50000 0.50000 0.50000 1.00000
Ca2 Ca 0.40020 0.29438 0.90523 1.00000
Ca3 Ca 0.31428 0.05355 0.31789 1.00000
Ca4 Ca 0.68572 0.94645 0.68211 1.00000
Ca5 Ca 0.59980 0.70562 0.09477 1.00000
Zn1 Zn 0.86953 0.57014 0.69080 1.00000
Zn2 Zn 0.13047 0.42986 0.30920 1.00000
Bi1 Bi 0.92896 0.76627 0.37581 1.00000
Bi2 Bi 0.24659 0.68131 0.82550 1.00000
Bi3 Bi 0.75341 0.31869 0.17450 1.00000
Bi4 Bi 0.07104 0.23373 0.62419 1.00000
Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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