LaCe5Pb6
Alexandria ALEXAlex-ID: agm006116735 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_55_spg71
CePb2 Ce5Pb4 LaPb
2023-09-17 05:23:35.900037
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116735).
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 agm006116735
data_agm006116735
_cell_length_a 5.99559
_cell_length_b 6.68005
_cell_length_c 10.05445
_cell_angle_alpha 109.40229
_cell_angle_beta 107.33370
_cell_angle_gamma 89.98247
_cell_volume 360.38704
_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
Pb1 Pb 0.83197 0.57974 0.66395 1.00000
Pb2 Pb 0.83196 0.08420 0.66394 1.00000
Pb3 Pb 0.50000 0.74524 0.00001 1.00000
Pb4 Pb 0.50000 0.25476 0.99999 1.00000
Pb5 Pb 0.16804 0.91580 0.33606 1.00000
Pb6 Pb 0.16803 0.42026 0.33605 1.00000
Ce1 Ce 0.66519 0.16519 0.33038 1.00000
Ce2 Ce 0.33316 0.33317 0.66632 1.00000
Ce3 Ce 0.00000 0.50000 0.00000 1.00000
Ce4 Ce 0.66684 0.66683 0.33368 1.00000
Ce5 Ce 0.33481 0.83481 0.66962 1.00000
La1 La 0.00000 0.00000 0.00000 1.00000
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