K4AuBr2
Alexandria ALEXAlex-ID: agm005929596 · 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
AB2C4_22_spg12
K5Au3 K KBr
2023-10-19 23:16:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005929596).
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 agm005929596
data_agm005929596
_cell_length_a 4.60028
_cell_length_b 8.12423
_cell_length_c 9.43794
_cell_angle_alpha 116.38069
_cell_angle_beta 104.10575
_cell_angle_gamma 90.00001
_cell_volume 304.08051
_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 0.87454 0.20182 0.74909 1.00000
K2 K 0.12546 0.79818 0.25091 1.00000
K3 K 0.62953 0.28856 0.25906 1.00000
K4 K 0.37047 0.71144 0.74094 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.74228 0.74503 0.48456 1.00000
Br2 Br 0.25772 0.25497 0.51544 1.00000
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