Pr(AgCl3)2
Alexandria ALEXAlex-ID: agm005708667 · 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
AB2C6_793_spg15
AgCl2 Ag3Cl4 PrCl3
2023-07-06 17:59:06.953854
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005708667).
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 agm005708667
data_agm005708667
_cell_length_a 6.81563
_cell_length_b 8.85067
_cell_length_c 8.85067
_cell_angle_alpha 78.06679
_cell_angle_beta 74.89434
_cell_angle_gamma 74.89433
_cell_volume 492.08689
_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
Pr1 Pr 0.25000 0.14430 0.85570 1.00000
Pr2 Pr 0.75000 0.85570 0.14430 1.00000
Ag1 Ag 0.29451 0.61469 0.71704 1.00000
Ag2 Ag 0.20549 0.28296 0.38531 1.00000
Ag3 Ag 0.70549 0.38531 0.28296 1.00000
Ag4 Ag 0.79451 0.71704 0.61469 1.00000
Cl1 Cl 0.48750 0.77311 0.49103 1.00000
Cl2 Cl 0.01250 0.50897 0.22689 1.00000
Cl3 Cl 0.51250 0.22689 0.50897 1.00000
Cl4 Cl 0.98750 0.49103 0.77311 1.00000
Cl5 Cl 0.96341 0.86826 0.37036 1.00000
Cl6 Cl 0.53659 0.62964 0.13174 1.00000
Cl7 Cl 0.03659 0.13174 0.62964 1.00000
Cl8 Cl 0.46341 0.37036 0.86826 1.00000
Cl9 Cl 0.14364 0.83056 0.93216 1.00000
Cl10 Cl 0.35636 0.06784 0.16944 1.00000
Cl11 Cl 0.85636 0.16944 0.06784 1.00000
Cl12 Cl 0.64364 0.93216 0.83056 1.00000
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