K2YInI6
Alexandria ALEXAlex-ID: agm066423650 · 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
ABC2D6_2226_spg4
K3YI6 YI3 InI
2024-09-26 11:14:23.708244
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm066423650).
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 agm066423650
data_agm066423650
_cell_length_a 9.00001
_cell_length_b 8.30467
_cell_length_c 14.74960
_cell_angle_alpha 55.75117
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 911.25817
_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 0.40291 0.78647 0.75216 1.00000
K2 K 0.09709 0.78647 0.25216 1.00000
K3 K 0.59709 0.21353 0.24784 1.00000
K4 K 0.90291 0.21353 0.74784 1.00000
Y1 Y 0.50000 0.50000 0.50000 1.00000
Y2 Y 0.00000 0.50000 0.00000 1.00000
In1 In 0.50000 0.00000 0.00000 1.00000
In2 In 0.00000 0.00000 0.50000 1.00000
I1 I 0.17270 0.86542 0.93507 1.00000
I2 I 0.32730 0.86542 0.43507 1.00000
I3 I 0.82730 0.13458 0.06493 1.00000
I4 I 0.67270 0.13458 0.56493 1.00000
I5 I 0.20821 0.27233 0.56603 1.00000
I6 I 0.29179 0.27233 0.06603 1.00000
I7 I 0.79179 0.72767 0.43397 1.00000
I8 I 0.70821 0.72767 0.93397 1.00000
I9 I 0.03896 0.59942 0.76827 1.00000
I10 I 0.46104 0.59942 0.26827 1.00000
I11 I 0.96104 0.40058 0.23173 1.00000
I12 I 0.53896 0.40058 0.73173 1.00000
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