K3AuI6
Alexandria ALEXAlex-ID: agm006002467 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_362_spg14
KI3 KAuI3 KI
2023-09-15 20:22:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006002467).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006002467
data_agm006002467
_cell_length_a 5.39486
_cell_length_b 8.66181
_cell_length_c 19.56333
_cell_angle_alpha 90.00000
_cell_angle_beta 92.97210
_cell_angle_gamma 90.00000
_cell_volume 912.95011
_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 0.46313 0.14296 0.79275 1.00000
K2 K 0.50000 0.50000 0.00000 1.00000
K3 K 0.53687 0.85704 0.20725 1.00000
K4 K 0.96313 0.35704 0.29275 1.00000
K5 K 0.00000 0.00000 0.50000 1.00000
K6 K 0.03687 0.64296 0.70725 1.00000
Au1 Au 0.50000 0.50000 0.50000 1.00000
Au2 Au 0.00000 0.00000 0.00000 1.00000
I1 I 0.26067 0.83855 0.90867 1.00000
I2 I 0.51092 0.74795 0.58189 1.00000
I3 I 0.44097 0.45521 0.18798 1.00000
I4 I 0.55903 0.54479 0.81202 1.00000
I5 I 0.48908 0.25205 0.41811 1.00000
I6 I 0.73933 0.16145 0.09133 1.00000
I7 I 0.76067 0.66145 0.40867 1.00000
I8 I 0.01092 0.75205 0.08189 1.00000
I9 I 0.94097 0.04479 0.68798 1.00000
I10 I 0.05903 0.95521 0.31202 1.00000
I11 I 0.98908 0.24795 0.91811 1.00000
I12 I 0.23933 0.33855 0.59133 1.00000
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