K6Au2I
Alexandria ALEXAlex-ID: agm005703326 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_798_spg71
K5Au3 K KI
2023-07-08 07:33:49.008711
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703326).
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 agm005703326
data_agm005703326
_cell_length_a 10.17186
_cell_length_b 10.17186
_cell_length_c 10.17186
_cell_angle_alpha 104.10386
_cell_angle_beta 108.03628
_cell_angle_gamma 116.53219
_cell_volume 800.00523
_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 0.45328 0.28002 0.17326 1.00000
K2 K 0.54672 0.71998 0.82674 1.00000
K3 K 0.89324 0.71998 0.17326 1.00000
K4 K 0.10676 0.28002 0.82674 1.00000
K5 K 0.21851 0.76749 0.98600 1.00000
K6 K 0.78149 0.23251 0.01400 1.00000
K7 K 0.78149 0.76749 0.54899 1.00000
K8 K 0.21851 0.23251 0.45101 1.00000
K9 K 0.30222 0.97090 0.66867 1.00000
K10 K 0.69778 0.02910 0.33133 1.00000
K11 K 0.69778 0.36645 0.66867 1.00000
K12 K 0.30222 0.63355 0.33133 1.00000
Au1 Au 0.50000 0.38491 0.88491 1.00000
Au2 Au 0.50000 0.61509 0.11509 1.00000
Au3 Au 0.36921 0.00000 0.36921 1.00000
Au4 Au 0.63079 1.00000 0.63079 1.00000
I1 I 0.00000 0.50000 0.50000 1.00000
I2 I 0.00000 0.00000 0.00000 1.00000
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