PPbF7
Alexandria ALEXAlex-ID: agm024233288 · 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_80_spg2
PPbF7
2025-03-18 13:26:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024233288).
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 agm024233288
data_agm024233288
_cell_length_a 4.72994
_cell_length_b 7.33388
_cell_length_c 7.73511
_cell_angle_alpha 75.54757
_cell_angle_beta 87.85204
_cell_angle_gamma 82.93857
_cell_volume 257.85315
_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
P1 P 0.65303 0.19074 0.69220 1.00000
P2 P 0.34697 0.80926 0.30780 1.00000
Pb1 Pb 0.24083 0.67782 0.83215 1.00000
Pb2 Pb 0.75917 0.32218 0.16785 1.00000
F1 F 0.26034 0.40707 0.07770 1.00000
F2 F 0.73966 0.59293 0.92230 1.00000
F3 F 0.86956 0.00291 0.67799 1.00000
F4 F 0.13044 0.99709 0.32201 1.00000
F5 F 0.42676 0.05334 0.80203 1.00000
F6 F 0.57324 0.94666 0.19797 1.00000
F7 F 0.50238 0.19594 0.50362 1.00000
F8 F 0.49762 0.80406 0.49638 1.00000
F9 F 0.43296 0.37740 0.71227 1.00000
F10 F 0.56704 0.62260 0.28773 1.00000
F11 F 0.87788 0.32753 0.58466 1.00000
F12 F 0.12212 0.67247 0.41534 1.00000
F13 F 0.80431 0.18791 0.88391 1.00000
F14 F 0.19569 0.81209 0.11609 1.00000
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