KHfHgI6
Alexandria ALEXAlex-ID: agm005100260 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_524_spg5
K2HfI6 HfI4 HgI
2022-12-15 22:40:25.536536
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100260).
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 agm005100260
data_agm005100260
_cell_length_a 8.86303
_cell_length_b 8.87657
_cell_length_c 7.72845
_cell_angle_alpha 81.49384
_cell_angle_beta 98.30294
_cell_angle_gamma 55.38996
_cell_volume 475.03372
_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 0.68004 0.68088 0.50038 1.00000
Hf1 Hf 0.32797 0.32796 0.50002 1.00000
Hg1 Hg 0.92793 0.92802 0.00004 1.00000
I1 I 0.99875 0.43508 0.25226 1.00000
I2 I 0.43456 0.99919 0.74838 1.00000
I3 I 0.66409 0.29097 0.69777 1.00000
I4 I 0.12484 0.54974 0.72520 1.00000
I5 I 0.29176 0.66333 0.30118 1.00000
I6 I 0.54983 0.12487 0.27468 1.00000
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