K2In6Hg
Alexandria ALEXAlex-ID: agm005753795 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_687_spg164
KIn4 KHg2
2023-07-08 06:47:32.968617
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753795).
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}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005753795
data_agm005753795
_cell_length_a 6.82179
_cell_length_b 6.83841
_cell_length_c 6.78500
_cell_angle_alpha 90.14552
_cell_angle_beta 90.00000
_cell_angle_gamma 119.91965
_cell_volume 274.33639
_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 0.66643 0.33286 0.13630 1.00000
K2 K 0.33357 0.66714 0.86370 1.00000
In1 In 0.82298 0.17642 0.66210 1.00000
In2 In 0.82229 0.64458 0.66068 1.00000
In3 In 0.35344 0.17642 0.66210 1.00000
In4 In 0.17702 0.82358 0.33790 1.00000
In5 In 0.17771 0.35542 0.33932 1.00000
In6 In 0.64656 0.82358 0.33790 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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