Ac5SmPb6
Alexandria ALEXAlex-ID: agm006116832 · 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_50_spg71
Ac2Sm3Pb4 Ac3Pb4 Ac5Pb4
2023-09-08 12:42:31.061749
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116832).
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 agm006116832
data_agm006116832
_cell_length_a 5.44630
_cell_length_b 9.31923
_cell_length_c 9.77744
_cell_angle_alpha 61.53831
_cell_angle_beta 74.34921
_cell_angle_gamma 90.00048
_cell_volume 415.22838
_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 0.83939 0.59266 0.32219 1.00000
Pb2 Pb 0.83942 0.08516 0.32212 1.00000
Pb3 Pb 0.49998 0.75537 0.00003 1.00000
Pb4 Pb 0.50002 0.24463 0.99997 1.00000
Pb5 Pb 0.16058 0.91484 0.67788 1.00000
Pb6 Pb 0.16061 0.40734 0.67781 1.00000
Ac1 Ac 0.66456 0.16465 0.67069 1.00000
Ac2 Ac 0.33231 0.33139 0.33714 1.00000
Ac3 Ac 0.00000 0.50000 0.00000 1.00000
Ac4 Ac 0.66769 0.66861 0.66286 1.00000
Ac5 Ac 0.33544 0.83535 0.32931 1.00000
Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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