Cs2CdBi2
Alexandria ALEXAlex-ID: agm005409307 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_202_spg139
CsCdBi CsBi
2023-03-17 11:50:48.993772
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005409307).
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 agm005409307
data_agm005409307
_cell_length_a 7.11361
_cell_length_b 7.11361
_cell_length_c 7.11361
_cell_angle_alpha 113.39184
_cell_angle_beta 113.39184
_cell_angle_gamma 101.88602
_cell_volume 273.53263
_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 0.75000 0.25000 0.50000 1.00000
Cs2 Cs 0.25000 0.75000 0.50000 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Bi1 Bi 0.66978 0.66978 0.00000 1.00000
Bi2 Bi 0.33022 0.33022 0.00000 1.00000
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