K2CuHgI5
Alexandria ALEXAlex-ID: agm005158252 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_219_spg36
HgI2 Cu3I4 KI Cu
2023-01-08 03:24:27.487735
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158252).
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 agm005158252
data_agm005158252
_cell_length_a 4.61660
_cell_length_b 10.54127
_cell_length_c 15.13186
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.64898
_cell_volume 718.51772
_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 0.87393 0.74786 0.83153 1.00000
K2 K 0.12253 0.24505 0.71045 1.00000
K3 K 0.12607 0.25214 0.33153 1.00000
K4 K 0.87747 0.75495 0.21045 1.00000
Cu1 Cu 0.57141 0.14281 0.91022 1.00000
Cu2 Cu 0.42859 0.85719 0.41022 1.00000
Hg1 Hg 0.79154 0.58308 0.53326 1.00000
Hg2 Hg 0.20846 0.41692 0.03326 1.00000
I1 I 0.34870 0.69739 0.01968 1.00000
I2 I 0.69883 0.39765 0.87280 1.00000
I3 I 0.49788 0.99576 0.77332 1.00000
I4 I 0.29602 0.59204 0.66957 1.00000
I5 I 0.93265 0.86530 0.50313 1.00000
I6 I 0.65130 0.30261 0.51968 1.00000
I7 I 0.30117 0.60235 0.37280 1.00000
I8 I 0.50212 0.00424 0.27332 1.00000
I9 I 0.70398 0.40796 0.16957 1.00000
I10 I 0.06735 0.13470 0.00313 1.00000
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