RbPbI3O2
Alexandria ALEXAlex-ID: agm005234007 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D3_111_spg62
RbIO3 RbPbI3 PbI2
2023-05-12 06:38:28.909994
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005234007).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005234007
data_agm005234007
_cell_length_a 4.90540
_cell_length_b 9.97216
_cell_length_c 22.29608
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1090.66704
_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 0.25000 0.37207 0.70193 1.00000
Rb2 Rb 0.75000 0.62793 0.29807 1.00000
Rb3 Rb 0.75000 0.12793 0.20193 1.00000
Rb4 Rb 0.25000 0.87207 0.79807 1.00000
Pb1 Pb 0.25000 0.05007 0.40761 1.00000
Pb2 Pb 0.75000 0.94993 0.59239 1.00000
Pb3 Pb 0.75000 0.44993 0.90761 1.00000
Pb4 Pb 0.25000 0.55007 0.09239 1.00000
I1 I 0.25000 0.40857 0.21948 1.00000
I2 I 0.75000 0.59143 0.78052 1.00000
I3 I 0.75000 0.09143 0.71948 1.00000
I4 I 0.25000 0.90857 0.28052 1.00000
I5 I 0.25000 0.15807 0.55124 1.00000
I6 I 0.75000 0.84193 0.44876 1.00000
I7 I 0.75000 0.34193 0.05124 1.00000
I8 I 0.25000 0.65807 0.94876 1.00000
I9 I 0.25000 0.25425 0.86870 1.00000
I10 I 0.75000 0.74575 0.13130 1.00000
I11 I 0.75000 0.24575 0.36870 1.00000
I12 I 0.25000 0.75425 0.63130 1.00000
O1 O 0.25000 0.07421 0.09648 1.00000
O2 O 0.75000 0.92579 0.90352 1.00000
O3 O 0.75000 0.42579 0.59648 1.00000
O4 O 0.25000 0.57421 0.40352 1.00000
O5 O 0.25000 0.98789 0.05674 1.00000
O6 O 0.75000 0.01211 0.94326 1.00000
O7 O 0.75000 0.51211 0.55674 1.00000
O8 O 0.25000 0.48789 0.44326 1.00000
