K2SrAgCl5
Alexandria ALEXAlex-ID: agm005161007 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_78_spg36
K2SrCl4 AgCl
2023-01-19 23:42:06.216560
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005161007).
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 agm005161007
data_agm005161007
_cell_length_a 4.34075
_cell_length_b 9.45155
_cell_length_c 13.48757
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.27538
_cell_volume 538.56455
_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 0.87494 0.74989 0.80697 1.00000
K2 K 0.10551 0.21101 0.68412 1.00000
K3 K 0.12506 0.25011 0.30697 1.00000
K4 K 0.89449 0.78899 0.18412 1.00000
Sr1 Sr 0.79190 0.58380 0.51124 1.00000
Sr2 Sr 0.20810 0.41620 0.01124 1.00000
Ag1 Ag 0.51820 0.03639 0.96186 1.00000
Ag2 Ag 0.48180 0.96361 0.46186 1.00000
Cl1 Cl 0.36452 0.72905 0.00310 1.00000
Cl2 Cl 0.69999 0.39997 0.86869 1.00000
Cl3 Cl 0.49916 0.99832 0.77696 1.00000
Cl4 Cl 0.28429 0.56858 0.65683 1.00000
Cl5 Cl 0.94712 0.89423 0.55421 1.00000
Cl6 Cl 0.63548 0.27095 0.50310 1.00000
Cl7 Cl 0.30001 0.60003 0.36869 1.00000
Cl8 Cl 0.50084 0.00168 0.27696 1.00000
Cl9 Cl 0.71571 0.43142 0.15683 1.00000
Cl10 Cl 0.05288 0.10577 0.05421 1.00000
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