Rb2Ag2PbBr7
Alexandria ALEXAlex-ID: agm004591017 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_14_spg139
RbAgBr3 AgBr RbPbBr3
2022-06-26 11:25:14.651972
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004591017).
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 agm004591017
data_agm004591017
_cell_length_a 5.43388
_cell_length_b 5.43388
_cell_length_c 14.23931
_cell_angle_alpha 79.00558
_cell_angle_beta 79.00558
_cell_angle_gamma 90.00664
_cell_volume 404.86202
_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 0.82252 0.82252 0.35491 1.00000
Rb2 Rb 0.17748 0.17748 0.64509 1.00000
Ag1 Ag 0.59923 0.59923 0.80154 1.00000
Ag2 Ag 0.40077 0.40077 0.19846 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.50000 0.50000 0.00000 1.00000
Br2 Br 0.30287 0.30287 0.39441 1.00000
Br3 Br 0.69713 0.69713 0.60559 1.00000
Br4 Br 0.92010 0.42000 0.15973 1.00000
Br5 Br 0.42000 0.92010 0.15973 1.00000
Br6 Br 0.58000 0.07990 0.84027 1.00000
Br7 Br 0.07990 0.58000 0.84027 1.00000
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