CsBi4HAu2
Alexandria ALEXAlex-ID: agm007139022 · 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
ABC2D4_456_spg63
CsBi2 Bi2Au CsBiAu CsH6Au
2024-06-24 12:11:16.811846
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007139022).
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 agm007139022
data_agm007139022
_cell_length_a 7.18701
_cell_length_b 7.18701
_cell_length_c 16.03000
_cell_angle_alpha 86.29556
_cell_angle_beta 86.29556
_cell_angle_gamma 35.46542
_cell_volume 479.30786
_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 0.01819 0.01819 0.25028 1.00000
Cs2 Cs 0.98181 0.98181 0.74972 1.00000
Bi1 Bi 0.28121 0.28121 0.91445 1.00000
Bi2 Bi 0.73924 0.73924 0.40509 1.00000
Bi3 Bi 0.71879 0.71879 0.08555 1.00000
Bi4 Bi 0.26076 0.26076 0.59491 1.00000
Bi5 Bi 0.00000 0.00000 0.50000 1.00000
Bi6 Bi 0.00000 0.00000 0.00000 1.00000
Bi7 Bi 0.28919 0.28919 0.26626 1.00000
Bi8 Bi 0.71081 0.71081 0.73374 1.00000
H1 H 0.64370 0.64370 0.18923 1.00000
H2 H 0.35630 0.35630 0.81077 1.00000
Au1 Au 0.38614 0.38614 0.42699 1.00000
Au2 Au 0.63175 0.63175 0.91403 1.00000
Au3 Au 0.61386 0.61386 0.57301 1.00000
Au4 Au 0.36825 0.36825 0.08597 1.00000
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