K3In2H9
Alexandria ALEXAlex-ID: agm006359079 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_310_spg194
KIn4 KH7 KH
2023-12-23 11:39:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006359079).
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 agm006359079
data_agm006359079
_cell_length_a 5.88392
_cell_length_b 5.88392
_cell_length_c 14.60586
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 437.91706
_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
H1 H 0.48638 0.97276 0.75000 1.00000
H2 H 0.02724 0.51362 0.75000 1.00000
H3 H 0.48638 0.51362 0.75000 1.00000
H4 H 0.51362 0.02724 0.25000 1.00000
H5 H 0.97276 0.48638 0.25000 1.00000
H6 H 0.51362 0.48638 0.25000 1.00000
H7 H 0.16985 0.33970 0.90672 1.00000
H8 H 0.66030 0.83015 0.90672 1.00000
H9 H 0.16985 0.83015 0.90672 1.00000
H10 H 0.83015 0.66030 0.09328 1.00000
H11 H 0.33970 0.16985 0.09328 1.00000
H12 H 0.83015 0.16985 0.09328 1.00000
H13 H 0.83015 0.66030 0.40672 1.00000
H14 H 0.33970 0.16985 0.40672 1.00000
H15 H 0.83015 0.16985 0.40672 1.00000
H16 H 0.16985 0.33970 0.59328 1.00000
H17 H 0.66030 0.83015 0.59328 1.00000
H18 H 0.16985 0.83015 0.59328 1.00000
K1 K 0.00000 0.00000 0.75000 1.00000
K2 K 0.00000 0.00000 0.25000 1.00000
K3 K 0.66667 0.33333 0.90593 1.00000
K4 K 0.33333 0.66667 0.09407 1.00000
K5 K 0.33333 0.66667 0.40593 1.00000
K6 K 0.66667 0.33333 0.59407 1.00000
In1 In 0.66667 0.33333 0.14663 1.00000
In2 In 0.33333 0.66667 0.85337 1.00000
In3 In 0.33333 0.66667 0.64663 1.00000
In4 In 0.66667 0.33333 0.35337 1.00000
