BaCdBiF
Alexandria ALEXAlex-ID: agm005203099 · 空间群: P4/nmm (#129)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_1467_spg129
Ba2Cd3Bi4 BaF2 Cd
2022-07-10 11:44:00.710118
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005203099).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005203099
data_agm005203099
_cell_length_a 4.72854
_cell_length_b 4.72854
_cell_length_c 10.00078
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 223.60843
_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
Ba1 Ba 0.50000 0.00000 0.63779 1.00000
Ba2 Ba 0.00000 0.50000 0.36221 1.00000
Cd1 Cd 0.50000 0.50000 0.00000 1.00000
Cd2 Cd 0.00000 0.00000 0.00000 1.00000
Bi1 Bi 0.00000 0.50000 0.80825 1.00000
Bi2 Bi 0.50000 0.00000 0.19174 1.00000
F1 F 0.00000 0.00000 0.50000 1.00000
F2 F 0.50000 0.50000 0.50000 1.00000
