Cs5MgPb6
Alexandria ALEXAlex-ID: agm006136232 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_54_spg12
Cs4Pb9 CsMg5Pb3 CsPb
2023-09-01 11:40:27.441914
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136232).
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 agm006136232
data_agm006136232
_cell_length_a 10.42843
_cell_length_b 8.04313
_cell_length_c 8.59336
_cell_angle_alpha 62.09640
_cell_angle_beta 83.25071
_cell_angle_gamma 75.45567
_cell_volume 616.57320
_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 0.50000 0.23156 0.53688 1.00000
Cs2 Cs 0.00000 0.65677 0.68645 1.00000
Cs3 Cs 1.00000 0.34323 0.31355 1.00000
Cs4 Cs 0.50000 0.50000 0.00000 1.00000
Cs5 Cs 0.50000 0.76844 0.46312 1.00000
Pb1 Pb 0.66429 0.89928 0.00000 1.00000
Pb2 Pb 0.77703 0.04969 0.21611 1.00000
Pb3 Pb 0.22297 0.73420 0.21611 1.00000
Pb4 Pb 0.22297 0.95031 0.78389 1.00000
Pb5 Pb 0.77703 0.26580 0.78389 1.00000
Pb6 Pb 0.33571 0.10072 1.00000 1.00000
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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