K8Rb3H
Alexandria ALEXAlex-ID: agm006519952 · 空间群: P6_3mc (#186)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_640_spg186
K Rb KH
2024-03-01 18:21:21.611932
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006519952).
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 agm006519952
data_agm006519952
_cell_length_a 13.17641
_cell_length_b 13.17641
_cell_length_c 11.28019
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1696.06024
_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 0.44513 0.55487 0.00281 1.00000
K2 K 0.10973 0.55487 0.00281 1.00000
K3 K 0.44513 0.89027 0.00281 1.00000
K4 K 0.55487 0.44513 0.50281 1.00000
K5 K 0.89027 0.44513 0.50281 1.00000
K6 K 0.55487 0.10973 0.50281 1.00000
K7 K 0.78301 0.21699 0.84116 1.00000
K8 K 0.43398 0.21699 0.84116 1.00000
K9 K 0.78301 0.56602 0.84116 1.00000
K10 K 0.21699 0.78301 0.34116 1.00000
K11 K 0.56602 0.78301 0.34116 1.00000
K12 K 0.21699 0.43398 0.34116 1.00000
K13 K 0.33333 0.66667 0.68040 1.00000
K14 K 0.66667 0.33333 0.18040 1.00000
K15 K 0.00000 0.00000 0.97641 1.00000
K16 K 0.00000 0.00000 0.47641 1.00000
Rb1 Rb 0.14638 0.85362 0.72298 1.00000
Rb2 Rb 0.70724 0.85362 0.72298 1.00000
Rb3 Rb 0.14638 0.29276 0.72298 1.00000
Rb4 Rb 0.85362 0.14638 0.22298 1.00000
Rb5 Rb 0.29276 0.14638 0.22298 1.00000
Rb6 Rb 0.85362 0.70724 0.22298 1.00000
H1 H 0.33333 0.66667 0.91536 1.00000
H2 H 0.66667 0.33333 0.41536 1.00000
