RbLiAc2Br8
Alexandria ALEXAlex-ID: agm004907932 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_299_spg10
Rb2AcBr5 LiBr AcBr3
2023-01-01 22:26:09.942780
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004907932).
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 agm004907932
data_agm004907932
_cell_length_a 7.31753
_cell_length_b 7.30150
_cell_length_c 9.50367
_cell_angle_alpha 89.99417
_cell_angle_beta 89.99800
_cell_angle_gamma 83.64954
_cell_volume 504.65520
_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 0.00000 0.00000 0.50000 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
Ac1 Ac 0.49999 0.49987 0.75943 1.00000
Ac2 Ac 0.50001 0.50013 0.24057 1.00000
Br1 Br 0.18954 0.79963 0.20813 1.00000
Br2 Br 0.68356 0.69428 0.99996 1.00000
Br3 Br 0.81013 0.20027 0.20822 1.00000
Br4 Br 0.81046 0.20037 0.79187 1.00000
Br5 Br 0.31644 0.30572 0.00004 1.00000
Br6 Br 0.18987 0.79973 0.79178 1.00000
Br7 Br 0.66902 0.68195 0.50000 1.00000
Br8 Br 0.33098 0.31805 0.50000 1.00000
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