K4Ag8H3
Alexandria ALEXAlex-ID: agm073027720 · 空间群: P3m1 (#156)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C8_185_spg156
K2Ag3 Ag KH
2024-10-28 22:36:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073027720).
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}
}
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# CIF generated by HEAS from Alexandria entry agm073027720
data_agm073027720
_cell_length_a 5.92168
_cell_length_b 5.92168
_cell_length_c 10.44485
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 317.19284
_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 0.33333 0.66667 0.07943 1.00000
K2 K 0.33333 0.66667 0.41566 1.00000
K3 K 0.66667 0.33333 0.55476 1.00000
K4 K 0.66667 0.33333 0.93818 1.00000
Ag1 Ag 0.16350 0.83650 0.74628 1.00000
Ag2 Ag 0.16350 0.32701 0.74628 1.00000
Ag3 Ag 0.67299 0.83650 0.74628 1.00000
Ag4 Ag 0.31085 0.15542 0.24849 1.00000
Ag5 Ag 0.84458 0.15542 0.24849 1.00000
Ag6 Ag 0.84458 0.68915 0.24849 1.00000
Ag7 Ag 0.00000 0.00000 0.50132 1.00000
Ag8 Ag 0.00000 0.00000 0.99208 1.00000
H1 H 0.33333 0.66667 0.64387 1.00000
H2 H 0.33333 0.66667 0.85004 1.00000
H3 H 0.66667 0.33333 0.21533 1.00000
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