KCeHgI6
Alexandria ALEXAlex-ID: agm005100262 · Space group: P312 (#149)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_14_spg149
K2CeI6 HgI2 CeI3 HgI
2022-12-15 22:29:38.871127
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100262).
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 agm005100262
data_agm005100262
_cell_length_a 8.14154
_cell_length_b 8.14395
_cell_length_c 7.13538
_cell_angle_alpha 89.93097
_cell_angle_beta 90.02222
_cell_angle_gamma 59.94573
_cell_volume 409.49766
_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 0.66652 0.66663 0.49997 1.00000
Ce1 Ce 0.33319 0.33328 0.50000 1.00000
Hg1 Hg 0.99996 0.00001 0.99997 1.00000
I1 I 0.03766 0.31183 0.24510 1.00000
I2 I 0.31181 0.03765 0.75515 1.00000
I3 I 0.65065 0.31139 0.75497 1.00000
I4 I 0.03794 0.65052 0.75439 1.00000
I5 I 0.31147 0.65067 0.24478 1.00000
I6 I 0.65055 0.03808 0.24557 1.00000
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