Rb3In8Pb3
Alexandria ALEXAlex-ID: agm003376590 · 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
A3B3C8_0_spg71
RbInPb In
2022-02-09 00:25:30.748427
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003376590).
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 agm003376590
data_agm003376590
_cell_length_a 5.22334
_cell_length_b 9.96702
_cell_length_c 9.96702
_cell_angle_alpha 71.09635
_cell_angle_beta 74.80939
_cell_angle_gamma 74.80939
_cell_volume 464.75262
_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
Rb1 Rb 0.50000 0.50000 0.50000 1.00000
Rb2 Rb 0.80745 0.19255 0.19255 1.00000
Rb3 Rb 0.19255 0.80745 0.80745 1.00000
In1 In 0.64922 0.07930 0.62226 1.00000
In2 In 0.35078 0.92070 0.37774 1.00000
In3 In 0.64922 0.62226 0.07930 1.00000
In4 In 0.35078 0.37774 0.92070 1.00000
In5 In 0.83457 0.79572 0.53514 1.00000
In6 In 0.16543 0.20428 0.46486 1.00000
In7 In 0.83457 0.53514 0.79572 1.00000
In8 In 0.16543 0.46486 0.20428 1.00000
Pb1 Pb 0.50000 0.00000 0.00000 1.00000
Pb2 Pb 0.00000 0.79645 0.20355 1.00000
Pb3 Pb 0.00000 0.20355 0.79645 1.00000
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