Pb4SeF6
Alexandria ALEXAlex-ID: agm003662777 · 空间群: P-6m2 (#187)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6_3_spg187
PbSe PbF2
2022-04-08 10:55:31.586791
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003662777).
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 agm003662777
data_agm003662777
_cell_length_a 3.88153
_cell_length_b 7.71699
_cell_length_c 7.71699
_cell_angle_alpha 120.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 200.18411
_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 0.50000 0.82631 0.65262 1.00000
Pb2 Pb 0.50000 0.34738 0.17369 1.00000
Pb3 Pb 0.50000 0.82631 0.17369 1.00000
Pb4 Pb 0.00000 0.33333 0.66667 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
F1 F 0.00000 0.53328 0.06657 1.00000
F2 F 0.50000 0.59653 0.79826 1.00000
F3 F 0.00000 0.53328 0.46672 1.00000
F4 F 0.00000 0.93343 0.46672 1.00000
F5 F 0.50000 0.20174 0.79826 1.00000
F6 F 0.50000 0.20174 0.40348 1.00000
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