BiPbF7
Alexandria ALEXAlex-ID: agm024114463 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC7_8_spg4
BiPb2F11 BiF3
2025-02-02 02:07:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024114463).
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
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# CIF generated by HEAS from Alexandria entry agm024114463
data_agm024114463
_cell_length_a 6.00722
_cell_length_b 6.57942
_cell_length_c 8.92418
_cell_angle_alpha 101.12669
_cell_angle_beta 95.25970
_cell_angle_gamma 90.38437
_cell_volume 344.52429
_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
Bi1 Bi 0.22902 0.19341 0.28164 1.00000
Bi2 Bi 0.77098 0.80659 0.71836 1.00000
Pb1 Pb 0.67885 0.65270 0.16809 1.00000
Pb2 Pb 0.32115 0.34730 0.83191 1.00000
F1 F 0.67618 0.38236 0.95971 1.00000
F2 F 0.32382 0.61764 0.04029 1.00000
F3 F 0.98970 0.96051 0.24906 1.00000
F4 F 0.01030 0.03949 0.75094 1.00000
F5 F 0.47691 0.98025 0.29771 1.00000
F6 F 0.52309 0.01975 0.70229 1.00000
F7 F 0.21115 0.24819 0.51409 1.00000
F8 F 0.78885 0.75181 0.48591 1.00000
F9 F 0.47905 0.42150 0.31098 1.00000
F10 F 0.52095 0.57850 0.68902 1.00000
F11 F 0.99106 0.41252 0.25717 1.00000
F12 F 0.00894 0.58748 0.74283 1.00000
F13 F 0.25812 0.14974 0.04762 1.00000
F14 F 0.74188 0.85026 0.95238 1.00000
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