KHgF3
Alexandria ALEXAlex-ID: agm003063005 · Space group: Pmc2_1 (#26)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_2024_spg26
KHgF3
2015-09-27 07:02:24
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003063005).
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 agm003063005
data_agm003063005
_cell_length_a 6.33686
_cell_length_b 3.66785
_cell_length_c 7.36296
_cell_angle_alpha 89.99881
_cell_angle_beta 89.99963
_cell_angle_gamma 90.01977
_cell_volume 171.13469
_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 0.44027 0.80094 0.14978 1.00000
K2 K 0.94023 0.80112 0.35345 1.00000
Hg1 Hg 0.36751 0.30080 0.67603 1.00000
Hg2 Hg 0.86742 0.30080 0.82711 1.00000
F1 F 0.72091 0.30098 0.54480 1.00000
F2 F 0.77185 0.30119 0.11723 1.00000
F3 F 0.27174 0.30110 0.38600 1.00000
F4 F 0.07487 0.80093 0.68848 1.00000
F5 F 0.57515 0.80094 0.81491 1.00000
F6 F 0.22117 0.30083 0.95815 1.00000
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