Rb2HPbI5
Alexandria ALEXAlex-ID: agm005158342 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_248_spg36
RbPbI3 Rb6PbI8 Rb(H2I)3 RbI3
2023-01-07 22:59:38.878416
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158342).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005158342
data_agm005158342
_cell_length_a 4.92927
_cell_length_b 10.98242
_cell_length_c 14.75990
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.96856
_cell_volume 778.65175
_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 0.85821 0.71642 0.84313 1.00000
Rb2 Rb 0.12262 0.24524 0.68774 1.00000
Rb3 Rb 0.14179 0.28358 0.34313 1.00000
Rb4 Rb 0.87738 0.75476 0.18774 1.00000
H1 H 0.51685 0.03370 0.89375 1.00000
H2 H 0.48315 0.96630 0.39375 1.00000
Pb1 Pb 0.82268 0.64536 0.52040 1.00000
Pb2 Pb 0.17732 0.35464 0.02040 1.00000
I1 I 0.33491 0.66982 0.01824 1.00000
I2 I 0.68317 0.36635 0.86844 1.00000
I3 I 0.49210 0.98421 0.78782 1.00000
I4 I 0.30538 0.61076 0.66771 1.00000
I5 I 0.96873 0.93745 0.53676 1.00000
I6 I 0.66509 0.33018 0.51824 1.00000
I7 I 0.31683 0.63365 0.36844 1.00000
I8 I 0.50790 0.01579 0.28782 1.00000
I9 I 0.69462 0.38924 0.16771 1.00000
I10 I 0.03127 0.06255 0.03676 1.00000
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