Rb2Ba3I7
Alexandria ALEXAlex-ID: agm101878377 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C7_823_spg1
RbBa2I5 Ba RbI
2025-05-17 10:14:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101878377).
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 agm101878377
data_agm101878377
_cell_length_a 9.15534
_cell_length_b 9.31909
_cell_length_c 12.63866
_cell_angle_alpha 67.46131
_cell_angle_beta 70.68586
_cell_angle_gamma 57.44643
_cell_volume 828.68202
_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 0.63568 0.63913 0.05355 1.00000
Rb2 Rb 0.30902 0.34909 0.00038 1.00000
Ba1 Ba 0.97688 0.01802 0.97251 1.00000
Ba2 Ba 0.92589 0.83730 0.37109 1.00000
Ba3 Ba 0.44072 0.12361 0.64933 1.00000
I1 I 0.31708 0.52181 0.45969 1.00000
I2 I 0.95154 0.64258 0.17608 1.00000
I3 I 0.20659 0.98139 0.16143 1.00000
I4 I 0.63724 0.20796 0.18018 1.00000
I5 I 0.03850 0.37670 0.81661 1.00000
I6 I 0.37111 0.76300 0.82282 1.00000
I7 I 0.68974 0.03942 0.83632 1.00000
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