Cs3Pb2F7
Alexandria ALEXAlex-ID: agm101345830 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C7_777_spg1
Cs2PbF4 CsPbF3
2025-05-18 18:38:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101345830).
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 agm101345830
data_agm101345830
_cell_length_a 7.07452
_cell_length_b 7.06380
_cell_length_c 7.95657
_cell_angle_alpha 92.53743
_cell_angle_beta 67.11478
_cell_angle_gamma 60.17457
_cell_volume 303.41752
_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
Cs1 Cs 0.78587 0.14050 0.22510 1.00000
Cs2 Cs 0.99892 0.54722 0.42908 1.00000
Cs3 Cs 0.24873 0.91723 0.56388 1.00000
Pb1 Pb 0.63058 0.70734 0.98377 1.00000
Pb2 Pb 0.40569 0.37069 0.84794 1.00000
F1 F 0.58737 0.48398 0.61638 1.00000
F2 F 0.75501 0.58459 0.19652 1.00000
F3 F 0.40817 0.07303 0.19989 1.00000
F4 F 0.26237 0.71831 0.15621 1.00000
F5 F 0.06716 0.61893 0.78638 1.00000
F6 F 0.76746 0.29453 0.88039 1.00000
F7 F 0.58268 0.04365 0.61447 1.00000
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