Rb2BSe3
Alexandria ALEXAlex-ID: agm005869887 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_956_spg69
RbBSe2 Rb3BSe3 Rb2B2Se7
2023-08-07 05:41:19.102731
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005869887).
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 agm005869887
data_agm005869887
_cell_length_a 7.78281
_cell_length_b 7.78281
_cell_length_c 8.97708
_cell_angle_alpha 109.82610
_cell_angle_beta 109.82609
_cell_angle_gamma 102.56677
_cell_volume 445.92943
_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 0.75000 0.50000 1.00000
Rb2 Rb 0.76574 0.76574 1.00000 1.00000
Rb3 Rb 0.75000 0.25000 0.50000 1.00000
Rb4 Rb 0.23426 0.23426 0.00000 1.00000
B1 B 0.32054 0.32054 0.64108 1.00000
B2 B 0.67946 0.67946 0.35892 1.00000
Se1 Se 0.52619 0.25082 0.77701 1.00000
Se2 Se 0.74918 0.47381 0.22299 1.00000
Se3 Se 0.47381 0.74918 0.22299 1.00000
Se4 Se 0.25082 0.52619 0.77701 1.00000
Se5 Se 0.80793 0.80793 0.61587 1.00000
Se6 Se 0.19207 0.19207 0.38413 1.00000
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