K2H5W2
Alexandria ALEXAlex-ID: agm007370046 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_1555_spg65
K3H8W KH W
2024-02-10 14:11:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007370046).
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
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# CIF generated by HEAS from Alexandria entry agm007370046
data_agm007370046
_cell_length_a 2.81078
_cell_length_b 2.81089
_cell_length_c 14.94431
_cell_angle_alpha 96.98761
_cell_angle_beta 95.19099
_cell_angle_gamma 82.50766
_cell_volume 115.85957
_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 0.54658 0.56866 0.11529 1.00000
K2 K 0.45342 0.43134 0.88471 1.00000
H1 H 0.17557 0.26132 0.43773 1.00000
H2 H 0.82443 0.73868 0.56227 1.00000
H3 H 0.64492 0.71770 0.36309 1.00000
H4 H 0.35508 0.28230 0.63691 1.00000
H5 H 0.00000 0.00000 0.00000 1.00000
W1 W 0.87105 0.80599 0.67655 1.00000
W2 W 0.12895 0.19401 0.32345 1.00000
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