K2LiUBr6
Alexandria ALEXAlex-ID: agm004936780 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_400_spg166
K2UBr5 LiBr
2022-07-26 18:13:24.622599
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004936780).
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 agm004936780
data_agm004936780
_cell_length_a 7.78905
_cell_length_b 7.78905
_cell_length_c 14.38045
_cell_angle_alpha 74.28688
_cell_angle_beta 74.28688
_cell_angle_gamma 60.00000
_cell_volume 717.67064
_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
K1 K 0.85981 0.85981 0.42056 1.00000
K2 K 0.14019 0.14019 0.57944 1.00000
K3 K 0.69420 0.69420 0.91740 1.00000
K4 K 0.30580 0.30580 0.08260 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
Li2 Li 0.50000 0.50000 0.50000 1.00000
U1 U 0.58487 0.58487 0.24538 1.00000
U2 U 0.41513 0.41513 0.75462 1.00000
Br1 Br 0.87182 0.37393 0.38032 1.00000
Br2 Br 0.37393 0.87182 0.38032 1.00000
Br3 Br 0.37393 0.37393 0.38032 1.00000
Br4 Br 0.12818 0.62607 0.61968 1.00000
Br5 Br 0.62607 0.12818 0.61968 1.00000
Br6 Br 0.62607 0.62607 0.61968 1.00000
Br7 Br 0.71125 0.20270 0.88335 1.00000
Br8 Br 0.20270 0.71125 0.88335 1.00000
Br9 Br 0.20270 0.20270 0.88335 1.00000
Br10 Br 0.28875 0.79730 0.11665 1.00000
Br11 Br 0.79730 0.28875 0.11665 1.00000
Br12 Br 0.79730 0.79730 0.11665 1.00000
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