Pb4Cl3F4
Alexandria ALEXAlex-ID: agm003377589 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C4_1_spg71
PbClF Pb PbF2
2022-02-09 02:37:22.346496
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003377589).
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 agm003377589
data_agm003377589
_cell_length_a 4.53867
_cell_length_b 7.16077
_cell_length_c 8.31176
_cell_angle_alpha 115.51591
_cell_angle_beta 105.84449
_cell_angle_gamma 90.00000
_cell_volume 232.36389
_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
Pb1 Pb 0.23720 0.73720 0.47441 1.00000
Pb2 Pb 0.76280 0.26280 0.52559 1.00000
Pb3 Pb 0.50000 0.76459 0.00000 1.00000
Pb4 Pb 0.50000 0.23541 0.00000 1.00000
Cl1 Cl 0.11862 0.11862 0.23724 1.00000
Cl2 Cl 0.88138 0.88138 0.76276 1.00000
Cl3 Cl 0.00000 0.50000 0.00000 1.00000
F1 F 0.32455 0.11868 0.64911 1.00000
F2 F 0.67545 0.46957 0.35089 1.00000
F3 F 0.67545 0.88132 0.35089 1.00000
F4 F 0.32455 0.53043 0.64911 1.00000
获取直接链接