KHSe
Alexandria ALEXAlex-ID: agm079575375 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_2329_spg43
KHSe
2025-02-07 06:06:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079575375).
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 agm079575375
data_agm079575375
_cell_length_a 7.26912
_cell_length_b 7.03791
_cell_length_c 7.00892
_cell_angle_alpha 106.73653
_cell_angle_beta 107.57869
_cell_angle_gamma 111.39846
_cell_volume 284.44495
_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 0.01013 0.03136 0.99041 1.00000
K2 K 0.50610 0.53252 0.99814 1.00000
K3 K 0.02225 0.54649 0.51847 1.00000
K4 K 0.51608 0.03719 0.50248 1.00000
H1 H 0.01350 0.87087 0.32807 1.00000
H2 H 0.81846 0.35462 0.00075 1.00000
H3 H 0.66576 0.03887 0.15561 1.00000
H4 H 0.36894 0.38942 0.49565 1.00000
Se1 Se 0.01929 0.05844 0.50583 1.00000
Se2 Se 0.02004 0.54032 0.01753 1.00000
Se3 Se 0.47492 0.02239 0.97753 1.00000
Se4 Se 0.56454 0.57751 0.50953 1.00000
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