Ag4Se2Cl3
Alexandria ALEXAlex-ID: agm005649362 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_815_spg15
AgSe2 AgCl
2023-06-26 22:41:09.915085
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005649362).
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 agm005649362
data_agm005649362
_cell_length_a 8.56414
_cell_length_b 6.13980
_cell_length_c 9.38404
_cell_angle_alpha 109.09532
_cell_angle_beta 80.74715
_cell_angle_gamma 90.00000
_cell_volume 459.48254
_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
Ag1 Ag 0.43710 0.68701 0.89056 1.00000
Ag2 Ag 0.06290 0.79646 0.10944 1.00000
Ag3 Ag 0.56290 0.31299 0.10944 1.00000
Ag4 Ag 0.93710 0.20354 0.89056 1.00000
Ag5 Ag 0.88667 0.48792 0.40115 1.00000
Ag6 Ag 0.61333 0.08677 0.59885 1.00000
Ag7 Ag 0.11333 0.51208 0.59885 1.00000
Ag8 Ag 0.38667 0.91323 0.40115 1.00000
Se1 Se 0.56908 0.58791 0.41421 1.00000
Se2 Se 0.93092 0.17370 0.58579 1.00000
Se3 Se 0.43092 0.41209 0.58579 1.00000
Se4 Se 0.06908 0.82630 0.41421 1.00000
Cl1 Cl 0.13553 0.87418 0.81935 1.00000
Cl2 Cl 0.36447 0.05484 0.18065 1.00000
Cl3 Cl 0.86447 0.12582 0.18065 1.00000
Cl4 Cl 0.63553 0.94516 0.81935 1.00000
Cl5 Cl 0.75000 0.55150 0.00000 1.00000
Cl6 Cl 0.25000 0.44850 1.00000 1.00000
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