Ni2Ag5Cl12
Alexandria ALEXAlex-ID: agm005642925 · 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
A2B5C12_285_spg12
Ni(AgCl3)2 Ag3Cl4 NiCl2
2023-06-23 05:02:49.881219
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642925).
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 agm005642925
data_agm005642925
_cell_length_a 7.03390
_cell_length_b 8.80398
_cell_length_c 8.39607
_cell_angle_alpha 107.62047
_cell_angle_beta 114.76394
_cell_angle_gamma 90.00002
_cell_volume 445.11783
_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
Ni1 Ni 0.24632 1.00000 0.00000 1.00000
Ni2 Ni 0.75368 0.00000 1.00000 1.00000
Ag1 Ag 0.71724 0.38314 0.43447 1.00000
Ag2 Ag 0.65229 0.78914 0.30457 1.00000
Ag3 Ag 0.00000 0.50000 0.00000 1.00000
Ag4 Ag 0.34771 0.21086 0.69543 1.00000
Ag5 Ag 0.28276 0.61686 0.56553 1.00000
Cl1 Cl 0.95603 0.80365 0.91207 1.00000
Cl2 Cl 0.89783 0.98880 0.29022 1.00000
Cl3 Cl 0.39240 0.98880 0.29022 1.00000
Cl4 Cl 0.90026 0.58388 0.29941 1.00000
Cl5 Cl 0.39914 0.58388 0.29941 1.00000
Cl6 Cl 0.54356 0.19698 0.08713 1.00000
Cl7 Cl 0.45644 0.80302 0.91287 1.00000
Cl8 Cl 0.09974 0.41612 0.70059 1.00000
Cl9 Cl 0.60086 0.41612 0.70059 1.00000
Cl10 Cl 0.10217 0.01120 0.70978 1.00000
Cl11 Cl 0.60760 0.01120 0.70978 1.00000
Cl12 Cl 0.04397 0.19635 0.08793 1.00000
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