KHgF4
Alexandria ALEXAlex-ID: agm084569770 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_24_spg30
KHgF4
2025-03-01 01:57:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm084569770).
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 agm084569770
data_agm084569770
_cell_length_a 5.97812
_cell_length_b 6.07142
_cell_length_c 6.07939
_cell_angle_alpha 90.00000
_cell_angle_beta 92.07858
_cell_angle_gamma 90.00000
_cell_volume 220.51030
_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 0.24979 0.70859 0.99988 1.00000
K2 K 0.75021 0.20859 0.00012 1.00000
Hg1 Hg 0.25016 0.20833 0.50004 1.00000
Hg2 Hg 0.74984 0.70833 0.49996 1.00000
F1 F 0.61782 0.55631 0.21850 1.00000
F2 F 0.52174 0.51880 0.67982 1.00000
F3 F 0.38218 0.05631 0.78150 1.00000
F4 F 0.47826 0.01880 0.32018 1.00000
F5 F 0.97828 0.89755 0.32016 1.00000
F6 F 0.02172 0.39755 0.67984 1.00000
F7 F 0.88161 0.86048 0.78145 1.00000
F8 F 0.11839 0.36048 0.21855 1.00000
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