K2BaUI8
Alexandria ALEXAlex-ID: agm004915664 · 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_356_spg65
K2UI6 BaI2
2023-01-08 20:40:22.260112
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004915664).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm004915664
data_agm004915664
_cell_length_a 8.13679
_cell_length_b 7.82229
_cell_length_c 10.13243
_cell_angle_alpha 90.03320
_cell_angle_beta 89.99886
_cell_angle_gamma 92.45405
_cell_volume 644.32112
_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 0.50019 0.49918 0.75024 1.00000
K2 K 0.49981 0.50082 0.24976 1.00000
Ba1 Ba 0.00000 0.00000 0.50000 1.00000
U1 U 0.00000 0.00000 0.00000 1.00000
I1 I 0.13578 0.77375 0.21445 1.00000
I2 I 0.68476 0.78509 0.99982 1.00000
I3 I 0.86398 0.22621 0.21439 1.00000
I4 I 0.86422 0.22625 0.78555 1.00000
I5 I 0.31524 0.21491 0.00018 1.00000
I6 I 0.13602 0.77379 0.78561 1.00000
I7 I 0.65856 0.74686 0.50045 1.00000
I8 I 0.34144 0.25314 0.49955 1.00000
获取直接链接