Ca4Bi2Au
Alexandria ALEXAlex-ID: agm006014334 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1633_spg166
Ca5Bi3 Ca5Bi3Au CaAu
2023-09-03 10:51:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006014334).
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 agm006014334
data_agm006014334
_cell_length_a 5.38447
_cell_length_b 5.38447
_cell_length_c 9.37416
_cell_angle_alpha 73.30977
_cell_angle_beta 73.30977
_cell_angle_gamma 60.00000
_cell_volume 222.04941
_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 0.87911 0.87911 0.36267 1.00000
Ca2 Ca 0.12089 0.12089 0.63733 1.00000
Ca3 Ca 0.62945 0.62945 0.11166 1.00000
Ca4 Ca 0.37055 0.37055 0.88834 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
Bi1 Bi 0.75522 0.75522 0.73433 1.00000
Bi2 Bi 0.24478 0.24478 0.26567 1.00000
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