KHgH4
Alexandria ALEXAlex-ID: agm005776094 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_2359_spg74
KHg2 HgH4 KH7
2023-07-10 02:01:14.533013
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005776094).
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 agm005776094
data_agm005776094
_cell_length_a 4.89902
_cell_length_b 15.65306
_cell_length_c 11.21134
_cell_angle_alpha 45.72588
_cell_angle_beta 130.90131
_cell_angle_gamma 159.70602
_cell_volume 213.50586
_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 0.75000 0.89947 0.20107 1.00000
K2 K 0.25000 0.10053 0.79893 1.00000
Hg1 Hg 0.75000 0.44485 0.11030 1.00000
Hg2 Hg 0.25000 0.55515 0.88970 1.00000
H1 H 0.46408 0.51139 0.45325 1.00000
H2 H 0.69393 0.73929 0.15085 1.00000
H3 H 0.96408 0.96464 0.54675 1.00000
H4 H 0.19392 0.89014 0.84915 1.00000
H5 H 0.53592 0.48861 0.54675 1.00000
H6 H 0.03592 0.03536 0.45325 1.00000
H7 H 0.30607 0.26071 0.84915 1.00000
H8 H 0.80608 0.10986 0.15085 1.00000
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