Ca4Pr2Bi3
Alexandria ALEXAlex-ID: agm011996352 · 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
A2B3C4_139_spg2
Pr5Bi3 Ca5Bi3 Pr
2024-07-17 16:16:58.813588
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011996352).
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 agm011996352
data_agm011996352
_cell_length_a 5.43359
_cell_length_b 7.31048
_cell_length_c 8.76706
_cell_angle_alpha 84.57892
_cell_angle_beta 108.03242
_cell_angle_gamma 111.76323
_cell_volume 307.45729
_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 0.17543 0.48071 0.86977 1.00000
Ca2 Ca 0.31538 0.29904 0.33268 1.00000
Ca3 Ca 0.68462 0.70096 0.66732 1.00000
Ca4 Ca 0.82457 0.51929 0.13023 1.00000
Pr1 Pr 0.43314 0.09925 0.76668 1.00000
Pr2 Pr 0.56686 0.90075 0.23332 1.00000
Bi1 Bi 0.88500 0.23682 0.53402 1.00000
Bi2 Bi 0.00000 0.00000 0.00000 1.00000
Bi3 Bi 0.11500 0.76318 0.46598 1.00000
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