Rb2LiPbF5
Alexandria ALEXAlex-ID: agm005152109 · 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_218_spg36
Rb2PbF4 LiF
2023-01-09 13:17:47.932597
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152109).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005152109
data_agm005152109
_cell_length_a 3.78281
_cell_length_b 7.76589
_cell_length_c 12.52784
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.09633
_cell_volume 356.94653
_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
Rb1 Rb 0.85999 0.71997 0.84277 1.00000
Rb2 Rb 0.08832 0.17665 0.65985 1.00000
Rb3 Rb 0.14001 0.28003 0.34277 1.00000
Rb4 Rb 0.91168 0.82335 0.15985 1.00000
Li1 Li 0.54397 0.08794 0.90902 1.00000
Li2 Li 0.45603 0.91206 0.40902 1.00000
Pb1 Pb 0.81651 0.63301 0.55278 1.00000
Pb2 Pb 0.18349 0.36699 0.05278 1.00000
F1 F 0.33115 0.66231 0.01024 1.00000
F2 F 0.67314 0.34628 0.92588 1.00000
F3 F 0.49322 0.98645 0.77525 1.00000
F4 F 0.27936 0.55871 0.67818 1.00000
F5 F 0.97396 0.94793 0.47001 1.00000
F6 F 0.66885 0.33769 0.51024 1.00000
F7 F 0.32686 0.65372 0.42588 1.00000
F8 F 0.50678 0.01355 0.27525 1.00000
F9 F 0.72064 0.44129 0.17818 1.00000
F10 F 0.02604 0.05207 0.97001 1.00000
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