KAuC2N2Cl2O
Alexandria ALEXAlex-ID: agm005282722 · 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
ABCD2E2F2_2_spg15
KN2Cl KAuCl3 AuNCl CO2 C Au
2023-05-07 15:42:19.462261
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005282722).
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 agm005282722
data_agm005282722
_cell_length_a 9.17504
_cell_length_b 9.17504
_cell_length_c 6.99855
_cell_angle_alpha 75.14850
_cell_angle_beta 75.14850
_cell_angle_gamma 50.21858
_cell_volume 434.23739
_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 0.31579 0.68421 0.75000 1.00000
K2 K 0.68421 0.31579 0.25000 1.00000
Au1 Au 0.50000 0.00000 0.00000 1.00000
Au2 Au 0.00000 0.50000 0.50000 1.00000
C1 C 0.49390 0.81216 0.21813 1.00000
C2 C 0.18784 0.50610 0.28187 1.00000
C3 C 0.50610 0.18784 0.78187 1.00000
C4 C 0.81216 0.49390 0.71813 1.00000
N1 N 0.49096 0.70297 0.34584 1.00000
N2 N 0.29703 0.50904 0.15416 1.00000
N3 N 0.50904 0.29703 0.65416 1.00000
N4 N 0.70297 0.49096 0.84584 1.00000
Cl1 Cl 0.26617 0.05028 0.85627 1.00000
Cl2 Cl 0.94972 0.73383 0.64373 1.00000
Cl3 Cl 0.73383 0.94972 0.14373 1.00000
Cl4 Cl 0.05028 0.26617 0.35627 1.00000
O1 O 0.00000 0.00000 0.50000 1.00000
O2 O 0.00000 0.00000 0.00000 1.00000
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