CsMgPb3
Alexandria ALEXAlex-ID: agm005808901 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_4_spg107
Cs3Mg18Pb11 Cs4Pb9 MgPb
2023-07-04 16:10:05.739226
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005808901).
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 agm005808901
data_agm005808901
_cell_length_a 5.36740
_cell_length_b 5.37415
_cell_length_c 7.38727
_cell_angle_alpha 68.65999
_cell_angle_beta 68.71526
_cell_angle_gamma 89.99142
_cell_volume 182.78928
_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 0.39886 0.20205 0.90808 1.00000
Mg1 Mg 0.02849 0.83300 0.64640 1.00000
Pb1 Pb 0.64587 0.95004 0.41253 1.00000
Pb2 Pb 0.14672 0.44944 0.41301 1.00000
Pb3 Pb 0.78783 0.59064 0.13111 1.00000
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