KVHgI6
Alexandria ALEXAlex-ID: agm005100253 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_125_spg5
HgI2 VI3 KI
2022-12-16 02:49:46.002192
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100253).
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
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# CIF generated by HEAS from Alexandria entry agm005100253
data_agm005100253
_cell_length_a 10.34304
_cell_length_b 10.35160
_cell_length_c 6.95561
_cell_angle_alpha 83.68619
_cell_angle_beta 96.36543
_cell_angle_gamma 45.98581
_cell_volume 513.73114
_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 0.67937 0.68085 0.49896 1.00000
V1 V 0.25090 0.25065 0.50070 1.00000
Hg1 Hg 0.04220 0.04203 0.99903 1.00000
I1 I 0.98209 0.35871 0.21832 1.00000
I2 I 0.36029 0.98161 0.78360 1.00000
I3 I 0.70869 0.32839 0.74783 1.00000
I4 I 0.12214 0.52652 0.64800 1.00000
I5 I 0.32757 0.70871 0.25058 1.00000
I6 I 0.52652 0.12257 0.35289 1.00000
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