KHgMoI6
Alexandria ALEXAlex-ID: agm005100160 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_408_spg146
KI3 HgI2 KI MoI2
2022-12-16 02:32:22.904519
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100160).
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 agm005100160
data_agm005100160
_cell_length_a 9.09613
_cell_length_b 7.65119
_cell_length_c 7.65747
_cell_angle_alpha 60.06891
_cell_angle_beta 65.20586
_cell_angle_gamma 65.03506
_cell_volume 403.64672
_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 0.73378 0.53282 0.64529 1.00000
Hg1 Hg 0.25560 0.02616 0.13674 1.00000
Mo1 Mo 0.28681 0.34888 0.45993 1.00000
I1 I 0.08097 0.42471 0.22325 1.00000
I2 I 0.08230 0.11170 0.82557 1.00000
I3 I 0.49308 0.23635 0.70773 1.00000
I4 I 0.08106 0.71637 0.53479 1.00000
I5 I 0.49273 0.59582 0.11917 1.00000
I6 I 0.49345 0.00724 0.34742 1.00000
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