BaLi2OsBr8
Alexandria ALEXAlex-ID: agm004908271 · 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
LiOsBr6 BaBr2 LiBr Os
2023-01-01 22:26:17.630804
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004908271).
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 agm004908271
data_agm004908271
_cell_length_a 6.81359
_cell_length_b 6.42888
_cell_length_c 9.01377
_cell_angle_alpha 89.56143
_cell_angle_beta 89.42632
_cell_angle_gamma 79.92718
_cell_volume 388.72469
_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
Ba1 Ba 0.00000 0.00000 0.50000 1.00000
Li1 Li 0.49776 0.49461 0.69803 1.00000
Li2 Li 0.50224 0.50539 0.30197 1.00000
Os1 Os 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.17060 0.74675 0.19899 1.00000
Br2 Br 0.72378 0.80641 0.00264 1.00000
Br3 Br 0.82880 0.25165 0.19918 1.00000
Br4 Br 0.82940 0.25325 0.80101 1.00000
Br5 Br 0.27622 0.19359 0.99736 1.00000
Br6 Br 0.17120 0.74835 0.80082 1.00000
Br7 Br 0.66941 0.68991 0.50133 1.00000
Br8 Br 0.33059 0.31009 0.49867 1.00000
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