K2In2HgI6
Alexandria ALEXAlex-ID: agm004576397 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_656_spg2
KInI2 KInI4 Hg
2022-06-23 23:04:36.411212
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004576397).
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 agm004576397
data_agm004576397
_cell_length_a 8.93398
_cell_length_b 8.76099
_cell_length_c 11.54698
_cell_angle_alpha 112.19299
_cell_angle_beta 95.05848
_cell_angle_gamma 45.55663
_cell_volume 575.80764
_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 0.92772 0.22416 0.86855 1.00000
K2 K 0.07228 0.77584 0.13145 1.00000
In1 In 0.21357 0.47524 0.67337 1.00000
In2 In 0.78643 0.52476 0.32663 1.00000
Hg1 Hg 0.50000 0.00000 0.50000 1.00000
I1 I 0.37092 0.63961 0.85094 1.00000
I2 I 0.13572 0.32971 0.14190 1.00000
I3 I 0.99731 0.81366 0.57191 1.00000
I4 I 0.86428 0.67029 0.85810 1.00000
I5 I 0.00269 0.18634 0.42809 1.00000
I6 I 0.62908 0.36039 0.14906 1.00000
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