CsLi2PuBr6
Alexandria ALEXAlex-ID: agm004955751 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_266_spg146
Cs3Pu2Br9 PuBr3 LiBr
2022-07-25 06:50:40.919841
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004955751).
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 agm004955751
data_agm004955751
_cell_length_a 7.48323
_cell_length_b 7.47633
_cell_length_c 8.11120
_cell_angle_alpha 62.49644
_cell_angle_beta 62.44626
_cell_angle_gamma 60.03770
_cell_volume 332.45266
_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
Cs1 Cs 0.78568 0.78499 0.64402 1.00000
Li1 Li 0.52652 0.52735 0.41994 1.00000
Li2 Li 0.01285 0.01211 0.95975 1.00000
Pu1 Pu 0.32135 0.32128 0.03618 1.00000
Br1 Br 0.59341 0.27023 0.23285 1.00000
Br2 Br 0.27000 0.90328 0.23332 1.00000
Br3 Br 0.90370 0.59543 0.23234 1.00000
Br4 Br 0.29493 0.74197 0.75147 1.00000
Br5 Br 0.74225 0.21121 0.75210 1.00000
Br6 Br 0.21092 0.29375 0.75322 1.00000
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