K3UI6
Alexandria ALEXAlex-ID: agm005964546 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_1177_spg14
UI3 KI
2023-09-15 23:26:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005964546).
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 agm005964546
data_agm005964546
_cell_length_a 8.43064
_cell_length_b 9.13559
_cell_length_c 12.37902
_cell_angle_alpha 90.00000
_cell_angle_beta 89.33216
_cell_angle_gamma 90.00000
_cell_volume 953.35360
_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 0.53851 0.90781 0.75377 1.00000
K2 K 0.50000 0.50000 0.00000 1.00000
K3 K 0.46149 0.09219 0.24623 1.00000
K4 K 0.03851 0.59219 0.25377 1.00000
K5 K 0.00000 0.00000 0.50000 1.00000
K6 K 0.96149 0.40781 0.74623 1.00000
U1 U 0.50000 0.50000 0.50000 1.00000
U2 U 0.00000 0.00000 0.00000 1.00000
I1 I 0.69791 0.17681 0.93481 1.00000
I2 I 0.66356 0.20830 0.57608 1.00000
I3 I 0.64093 0.44681 0.26673 1.00000
I4 I 0.35907 0.55319 0.73327 1.00000
I5 I 0.33644 0.79170 0.42392 1.00000
I6 I 0.30209 0.82319 0.06519 1.00000
I7 I 0.19791 0.32319 0.43481 1.00000
I8 I 0.16356 0.29170 0.07608 1.00000
I9 I 0.14093 0.05319 0.76673 1.00000
I10 I 0.85907 0.94681 0.23327 1.00000
I11 I 0.83644 0.70830 0.92392 1.00000
I12 I 0.80209 0.67681 0.56519 1.00000
获取直接链接