K2H6C
Alexandria ALEXAlex-ID: agm071237886 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_5864_spg212
H4C KH
2024-10-22 15:36:15.141227
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071237886).
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 agm071237886
data_agm071237886
_cell_length_a 10.46005
_cell_length_b 10.46005
_cell_length_c 10.46005
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1144.46250
_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 0.02334 0.02334 0.02334 1.00000
K2 K 0.47666 0.97666 0.52334 1.00000
K3 K 0.97666 0.52334 0.47666 1.00000
K4 K 0.52334 0.47666 0.97666 1.00000
K5 K 0.27334 0.77334 0.72666 1.00000
K6 K 0.22666 0.22666 0.22666 1.00000
K7 K 0.77334 0.72666 0.27334 1.00000
K8 K 0.72666 0.27334 0.77334 1.00000
H1 H 0.65302 0.81393 0.46928 1.00000
H2 H 0.84698 0.18607 0.96928 1.00000
H3 H 0.34698 0.31393 0.03072 1.00000
H4 H 0.15302 0.68607 0.53072 1.00000
H5 H 0.46928 0.65302 0.81393 1.00000
H6 H 0.96928 0.84698 0.18607 1.00000
H7 H 0.03072 0.34698 0.31393 1.00000
H8 H 0.53072 0.15302 0.68607 1.00000
H9 H 0.81393 0.46928 0.65302 1.00000
H10 H 0.18607 0.96928 0.84698 1.00000
H11 H 0.31393 0.03072 0.34698 1.00000
H12 H 0.68607 0.53072 0.15302 1.00000
H13 H 0.06393 0.40302 0.28072 1.00000
H14 H 0.43607 0.59698 0.78072 1.00000
H15 H 0.56393 0.09698 0.71928 1.00000
H16 H 0.93607 0.90302 0.21928 1.00000
H17 H 0.90302 0.21928 0.93607 1.00000
H18 H 0.09698 0.71928 0.56393 1.00000
H19 H 0.59698 0.78072 0.43607 1.00000
H20 H 0.40302 0.28072 0.06393 1.00000
H21 H 0.71928 0.56393 0.09698 1.00000
H22 H 0.21928 0.93607 0.90302 1.00000
H23 H 0.28072 0.06393 0.40302 1.00000
H24 H 0.78072 0.43607 0.59698 1.00000
C1 C 0.62500 0.62500 0.62500 1.00000
C2 C 0.87500 0.37500 0.12500 1.00000
C3 C 0.37500 0.12500 0.87500 1.00000
C4 C 0.12500 0.87500 0.37500 1.00000
