K2LiPbF5
Alexandria ALEXAlex-ID: agm005152148 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_220_spg36
KPbF3 KF LiF
2023-01-09 13:44:05.101441
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152148).
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 agm005152148
data_agm005152148
_cell_length_a 3.68178
_cell_length_b 7.69687
_cell_length_c 11.33411
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.83778
_cell_volume 311.86636
_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
K1 K 0.87668 0.75336 0.80717 1.00000
K2 K 0.10370 0.20740 0.69684 1.00000
K3 K 0.12332 0.24664 0.30717 1.00000
K4 K 0.89630 0.79260 0.19684 1.00000
Li1 Li 0.49771 0.99543 0.96719 1.00000
Li2 Li 0.50229 0.00457 0.46719 1.00000
Pb1 Pb 0.79667 0.59334 0.50746 1.00000
Pb2 Pb 0.20333 0.40666 0.00746 1.00000
F1 F 0.37003 0.74006 0.00711 1.00000
F2 F 0.70204 0.40408 0.86295 1.00000
F3 F 0.50024 0.00048 0.80154 1.00000
F4 F 0.29221 0.58443 0.65457 1.00000
F5 F 0.96200 0.92399 0.51914 1.00000
F6 F 0.62997 0.25994 0.50711 1.00000
F7 F 0.29796 0.59592 0.36295 1.00000
F8 F 0.49976 0.99952 0.30154 1.00000
F9 F 0.70779 0.41557 0.15457 1.00000
F10 F 0.03800 0.07601 0.01914 1.00000
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