RbPu(InBr3)2
Alexandria ALEXAlex-ID: agm004955464 · 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_596_spg1
Rb2PuInBr6 PuBr3 InBr
2022-07-21 17:47:42.772078
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004955464).
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 agm004955464
data_agm004955464
_cell_length_a 8.21112
_cell_length_b 8.20910
_cell_length_c 8.60517
_cell_angle_alpha 61.49269
_cell_angle_beta 61.49960
_cell_angle_gamma 59.97697
_cell_volume 419.10502
_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 0.81153 0.81160 0.56525 1.00000
Pu1 Pu 0.32395 0.32394 0.02819 1.00000
In1 In 0.52257 0.52254 0.43211 1.00000
In2 In 0.01267 0.01256 0.96197 1.00000
Br1 Br 0.56563 0.21383 0.24288 1.00000
Br2 Br 0.21370 0.97765 0.24297 1.00000
Br3 Br 0.97753 0.56598 0.24270 1.00000
Br4 Br 0.39894 0.68878 0.76631 1.00000
Br5 Br 0.68889 0.14580 0.76655 1.00000
Br6 Br 0.14619 0.39892 0.76627 1.00000
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